Supporting Information
|
|
|
- Φοίβος Σπανού
- 6 χρόνια πριν
- Προβολές:
Transcript
1 Supporting Information Wiley-VCH Weinheim, Germany
2 Rhodium(I) Complexes of a PBP Ambiphilic Ligand: Evidence for a Metal Borane Interaction** Sébastien Bontemps, Heinz Gornitzka, Ghenwa Bouhadir, Karinne Miqueu, Didier Bourissou* Contents Computational details S1 Results. S4 Z-matrix and total ZPE energy.... S6 Spectroscopic data s13 -S1-
3 Computational details Calculations were performed with the Gaussian 98 program, [1,2] using the density functional method. [3] The hybrid exchange functional B3LYP and the gradient-corrected functional BP86 were used. B3LYP is a three parameter functional developed by Becke which combines the Becke gradient-corrected exchange functional [4a] and the Lee-Yang-Parr and Vosko-Wilk-Nusair correlation functionals [4b] with part of exact HF exchange energy. BP86 consists of Becke 88 gradient correction for exchange [5a] and Perdew 86 expression for the correlation energy. [5b] Different basis set were retained for all the calculations. The 6-31G* [6] basis set was used for C, P, B, Cl, N and H. Six basis set-recp (relativistic effective core potential) [LanL2DZ, [7] CEP-31G, [8] SDD, [9] LanL2DZ+f, CEP+f and SDD+f] were retained for Rh. The first and second basis sets, denoted as LanL2DZ and CEP-31G, are double ζ valence basis sets associated with the ECPs of Hay/Wadth and Stevens/Basch/Krauss, respectively. The third, denoted as SDD, is the combination of the Huzinaga-Dunning double ζ basis set on lighter elements with the Stuttgart/Dresden basis set-recp on transition metals. Finally, the fourth, fifth and sixth, denoted as LanL2DZ+f, CEP-31G+f and SDD+f, are respectively the LanL2DZ, CEP-31G and SDD basis sets augmented with an f-type polarization function with an exponent of [10] [Rh(α c )=1.350]. The optimized structures were confirmed as true minima on the potential energy through vibrational analysis. The frequencies were calculated with analytical second derivative. All total energies have been zero-point energy (ZPE) and temperature corrected using unscaled density functional frequencies. The electronic structure of the model complex 4* was studied using Natural Bond Orbital (NBO) analysis. [11] The NBO-3.1 program was used to gain insight into the nature of the interaction between rhodium and boron and to evaluate the energy of donor/acceptor interaction (interaction between filled and empty orbitals). The Natural Localized Molecular Orbitals (NLMO) obtained from the NBO analysis was plotted by using the molecular graphic package Molekel. [12] -S2-
4 References [1] Gaussian 98, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratman, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. K. Rabuck, Raghavachari, J. B. Foresman, J. Cioslowswi, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. Martin, D. J. Fox, T. Keith, M. A. Al- Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Jonhson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, [2] W. J. Hehre, L. Radom, P.v.R. Schleyer, J. A. Pople, Ab Initio Molecular Orbital Theory, John Wiley and Sons: New York, [3] R. G. Parr, W. Yang, Functional Theory of Atoms and Molecules, R. Breslow, J. B. Goodenough, Eds., Oxford University Press: New York, [4] a) A. D. Becke, J. Chem. Phys. 1993, 98, ; b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. 1988, B37, [5] a) A. D. Becke, Phys. Rev. 1988, A38, ; b) J. P. Perdew, Phys. Rev. 1986, B33, ; c) J. P. Perdew, Phys. Rev. 1986, B34, 7406 (erratum). [6] a) G. A. Petersson, M. A. Al-Laham, J. Chem. Phys. 1991, 94, ; b) G. A. Petersson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, J. Mantzaris, J. Chem. Phys. 1988, 89, [7] a) T. H. Dunning Jr., P. J. Hay, In Modern Theoretical Chemistry, H. F. Schaefer III, Ed.; Plenum : New York, 1976, 1-28; b) P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, ; c) W. R. Wadt, P. J. Hay, J. Chem. Phys. 1985, 82, ; d) P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, [8] a) W. Stevens, H. Basch, J. Krauss, J. Chem. Phys. 1984, 81, ; B) W. Stevens, J. Krauss, H. Basch, J. Chem. Phys. 1992, 70, ; c) T. R. Cunduri, W. Stevens, J. Chem. Phys., 1992, 98, [9] a) M. Dolg, in Modern Methods and Algorithm of Quantum Chemistr; Grotendorst J., Ed.; John von Neuman Institute for Computing: Jülich, 2000, vol 1, pp ; b) M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, ; c) D. Andrae, U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta. 1990, 77, [10] A. W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, [11] a) A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, ; b) J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, [12] a) P. F. Flükiger, Development of the molecular graphics package MOLEKEL and its application to selected problems in organic and organometallic chemistry, thèse, Université de Geneva, Suisse, 1992; b) S. Portmann, H. P. Lüthi, MOLEKEL: An Interactive Molecular Graphics Tool. Chimia, 54, S3-
5 Results The structural parameters for the model complex 4* were determined at different levels of theory. The BP86 functional led to a significantly better agreement between the optimized geometry of 4* and the X-ray diffraction study of 4 than the B3LYP functional. At the BP86/6-31G*(C,P,B,Cl,N,P,H) level of theory, only marginal differences were observed for the various basis sets used for Rh (LanL2DZ, CEP-31G and SDD), and the addition of a f function did not induce noticeable variations. Table S1. Selected bond lengths and angles (in Å and, respectively) predicted for the model complex 4*. H 2 N B Ph Me 2 P Rh N 4* PMe 2 Cl N B P Rh N Cl P Rh-P Rh-B PRhP PRhB ΣRh α ΣB α X-ray 2.286(1)/2.256(1) 2.295(5) 97.62(4) 80.1(1)/83.6(1) B3LYP/LanL2DZ(Rh)* 2.296/ / BP86/LanL2DZ(Rh)* 2.282/ / BP86/CEP-31G(Rh)* 2.281/ / BP86/SDD(Rh)* 2.274/ / BP86/LanL2DZ+f(Rh)* 2.279/ / BP86/CEP-31G+f(Rh)* 2.278/ / BP86/SDD+f(Rh)* 2.271/ / * The 6-31G* basis set was used for C,P,B,Cl,N,P,H. -S4-
6 Table S2. Stabilizing interaction dz2 (Rh) pπ (B) (kcal/mol) for complex 4* at different calculation levels. Hybridization of the NLMO involving the Rh and Boron atoms. dz2 (Rh) pπ (B) Acceptor NBO pπ (B) NLMO Rh B % dz2 (Rh) % pπ (B) % s (B) % p (B) B3LYP/LanL2DZ(Rh)* stabilizing interaction (kcal/mol) BP86/LanL2DZ(Rh)* BP86/CEP-31G (Rh)* BP86/SDD (Rh)* BP86/LanL2DZ+f (Rh)* BP86/CEP-31G+f(Rh)* BP86/SDD+f(Rh)* * The 6-31G* basis set was used for C,P,B,Cl,N,P,H. Whatever the basis set, the stabilizing interaction dz2 (Rh) pπb is rather large (> 29.6 kcal/mol). Although the precise value for this donor-acceptor interaction is meaningless, its magnitude is in agreement with a strong interaction between the rhodium and boron atoms. The concerned NLMO has about 80 % contribution from the dz2 (Rh) orbital, with major delocalization tails (16 %) from the vacant boron orbital pπb. This transfer of electron density from the metal to the σ-acceptor ligand is accompanied by some hydridization of the boron atom (around 12 % s and 88 % p). Figure S1. Molekel plots (cutoff : 0.04) for the Donor NBO, Acceptor NBO and NLMO involving the rhodium and boron atoms at the BP86/[CEP-31G+f(Rh),6-31G*(C,P,B,Cl,N,P,H)] level of theory. B B Rh Rh Donor NBO dz2 (Rh) Acceptor NBO pπ (Β) -S5- NLMO dz2 (Rh) / pπ (Β)
7 Z-Matrix and ZPE total energy (ua) 4 * [B3LYP/LanL2DZ(Rh)/6-31G*(C,P,B,Cl,N,P,H)] C C C C C C B Rh Cl C C C C C C P C C C C C C P N C C C C C N C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S6-
8 4 * [BP86/LanL2DZ(Rh)/6-31G*(C,P,B,Cl,N,P,H)] C C C C C C B Rh Cl C C C C C C P C C C C C C P N C C C C C N C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S7-
9 4 * [BP86/CEP-31G(Rh)/6-31G*(C,P,B,Cl,N,P,H)] C C C C C C B Rh Cl C C C C C C P C C C C C C P N C C C C C N C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S8-
10 4 * [BP86/SDD(Rh)/6-31G*(C,P,B,Cl,N,P,H)] C C C C C C B Rh Cl C C C C C C P C C C C C C P N C C C C C N C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S9-
11 4 * [BP86/LanL2DZ+f (Rh)/6-31G*(C,P,B,Cl,N,P,H)] C C C C C C B Rh Cl C C C C C C P C C C C C C P N C C C C C N C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S10-
12 4 * [BP86/CEP-31G+f(Rh)/6-31G*(C,P,B,Cl,N,P,H)] C C C C C C B Rh Cl C C C C C C P C C C C C C P N C C C C C N C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S11-
13 4 * [BP86/SDD+f(Rh)/6-31G*(C,P,B,Cl,N,P,H)] Rh Cl P P N N B C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Etot(ZPE) : ua -S12-
14 Spectroscopic data for B, 31 P and 103 Rh chemical shifts are expressed with a positive sign, in parts per million, relative to external BF 3.OEt 2, 85% H 3 PO 4 and Ξ = 3, MHz. Otherwise stated, NMR was recorded at 293 K B P P 2: 31 P{ 1 H} NMR (C 6 D 6 ) δ = 11.0; 13 C{ 1 H} NMR (C 6 D 6 ) δ = (d, 1 J C-P = 43.0 Hz, C 2 ), (s, C 7 ), (s br, C 1 ), (s, C 8 and C 12 ), (pseudo-t, J C-P = 25.0 Hz, C 3 or 6 ), (s, C 3 or 6 ), (s, C 10 ), (s, C 4 or 5 ), (s, C 9 and C 11 ), (s, C 4 or 5 ), 25.7 (pseudo-t, 1 J C-P = 4.0 Hz, CHCH 3 ), 20.3 (pseudo-t, 2 J C-P = 3.8 Hz, CHCH 3 ), 20.1 (pseudo-t, 2 J C-P = 6.6 Hz, CHCH 3 ); 1 H NMR (C 6 D 6 ) δ = 8.62 (d, 2H, 3 J H-H = 7.2 Hz, H 3 or 6 ), 7.79 (d, 2H, 3 J H-H = 5.6 Hz, H 8 and H 12 ), 7.56 (pseudo-t, 2H, 3 J H-H = 7.2 Hz, H 4 or 5 ), 7.43 (dd, 2H, 3 J H-H = 7.2 Hz, J H-P = 5.2 Hz, H 3 or 6 ), 7.32 (pseudo-t, 2H, 3 J H-H = 7.2 Hz, H 4 or 5 ), 7.25 (m, 3H, H 9, H 10 and H 11 ), 2.04 ( sept.d, 4H, 3 J H-H = 7.0 Hz, 2 J H-P = 14.0 Hz, CHCH 3 ), 1.06 (dd, 12H, 3 J H-H = 7.0 Hz, 3 J H-P = 13.8 Hz, CHCH 3 ), 0.87 (dd, 12H, 3 J H-H = 7.0 Hz, 3 J P-H = 13.8 Hz, CHCH 3 ); 11 B NMR (C 6 D 6 ) δ = 43.1; MS (EI, 70eV) m/z (%): 474 [M] + (5), 431 [M - i-pr] + (40), 388 [M - 2(i-Pr)] + (5), 357 [M - P(i-Pr) 2 ] + (10); mp: C. -S13-
15 B P Rh P 2 Cl : 31 P{ 1 H} NMR (CDCl 3, 293 K) δ = 88.8 (d, 1 J P-Rh = Hz), 70.0 (br ν 1/2 650 Hz), 50.4 (d, 1 J P-Rh = Hz); 11 B NMR (CDCl 3, 293 K) δ = 20,0; 31 P{ 1 H} NMR (CDCl 3, 213 K) δ = 50.0 (br, minor conformer), 74.7 (dd, 1 J P-Rh = Hz, 2 J P-P = 24.3 Hz, P A ), 64.2 (dd, 1 J P-Rh = Hz, 2 J P-P = 24.3 Hz, P B ), (br, minor conformer); 13 C{ 1 H} NMR (CDCl 3, 213 K) δ = (d, 2 J C-P = 41.5 Hz, C 1B ), (d, 2 J C-P = 38.5 Hz, C 1A ), (s br, C 7 ), (d, 1 J C-P = 51.6 Hz, C 2A ), (d, 1 J C-P = 49.1 Hz, C 2B ), (s, C 8 or 12 ), (s, C 8 or 12), (s, C 3A or 6A ), (d, J C-P = 20.0 Hz, C 3B or 6B ), (s, C 3B or 6B ), (s, C 4B or 5B), (s, C 3A or 6A ), (s, C 9 or 10 or 11 and C 4A or 5A ), (s, C 9 or 10 or 11 ), (s, C 9 or 10 or 11), (s, C 5B or 4B ), (s, C 5A or 4A ), 30.1 (d, 1 J C-P = 22.6 Hz, P A CHCH 3 ), 28.5 (s br, P A CHCH 3 ), 27.8 (d, 1 J C-P = 10.7 Hz, P A CHCH 3 ), 26.6 (s br, P B CHCH 3 ), 25.1 (d, 1 J C-P = 18.9 Hz, P B CHCH 3 ), 24.8 (s, P B CHCH 3 ), 22.0 (s, P B CHCH 3 ), 21.5 (d, 2 J C-P = 6.3 Hz, P A CHCH 3 ), 21.4 (s, P B CHCH 3 ), 21.0 (d, 2 J C-P = 5.0 Hz, P A CHCH 3 ), 19.9 (s, P A CHCH 3 ), 18.8 (s, P B CHCH 3 ); 1 H NMR (CDCl 3, 213 K) δ = 8.57 (d, 1H, 3 J H-H = 7.0 Hz, H 8 ), 7.55 (m, 1H, H 6A ), 7.53 (d, 1H, 3 J H-H = 7.0 Hz, H 3A ), 7.25 (m, 4H, H 9 or 10 or 11, H 3B, H 4A and H 4B ), 7.12 (pseudo-t, 1H, 3 J H-H = 7.0 Hz, H 9 or 10 or 11 ), 7.05 (pseudo-t, 1H, 3 J H-H = 7.5 Hz, H 5A ), 7.00 (m, 1H, H 5B ), 6.93 (pseudo-t, 1H, 3 J H-H = 7.0 Hz, H 9 or 10 or 11 ), 6.85 (m, 1H, H 6B ), 6.55 (d, 1H, 3 J H-H = 7.0 Hz, H 12 ), 2.67 (br, 1H, P B CHCH 3 ), 2.27 (br, 1H, P A CHCH 3 ), 2.09 (br, 1H, P A CHCH 3 ), 1.92 (dd, 3H, 3 J H-P = 17.1 Hz, 3 J H-H = 6.6 Hz, P A CHCH 3 ), 1.74 (dd, 3H, 3 J H-P = 18.8 Hz, 3 J H-H = 6.4 Hz, P A CHCH 3 ), 1.60 (dd, 6H, 3 J H-P = 11.7 Hz, 3 J H-H = 6.7 Hz, P B CHCH 3 ), 1.13 (dd, 3H, 3 J H-P = 15.1 Hz, 3 J H-H = 6.7 Hz, P A CHCH 3 ), 1.05 (m, 1H, P B CHCH 3 ), 0.86 (dd, 3H, 3 J H-P = 14.7 Hz, 3 J H-H = 6.5 Hz, P B CHCH 3 ), 0.30 (dd, 6H, 3 J H-P = 14.0 Hz, 3 J H-H = 5.4 Hz, P A CHCH 3 and P B CHCH 3 ); 103 Rh NMR (CDCl 3, 213 K) δ = -7365; 31 P{ 1 H} NMR (solid state, 293 K) δ = 76.9 (d, 1 J P-Rh = Hz), 66.5 (d, 1 J P-Rh =162.8 Hz); MS (DCI/NH 3 ) m/z (%): 1242 [M + NH 4 ] + (0.5), 1189 [M - Cl] + (1), 630 [M/2 + NH 4 ] + (20), 595 [(M/2 + NH 4 ) - Cl] + (10), 577 [M/2 - Cl] + (100); mp: 205 C ; elemental analysis calcd (%) for C 30 H 41 BClP 2 Rh: C 58.80, H 6.74; found: C 58.99, H S14-
16 B P Rh P Cl N N : 31 P{ 1 H} NMR (CDCl 3 ) δ = 66.8 (dd, 1 J P-Rh = Hz, 2 J P-P = 31.0 Hz), 65.3 (dd, 1 J P-Rh = Hz, 2 J P-P = 31.0 Hz); 13 C{ 1 H} NMR (CDCl 3 ) δ = (d, 2 J C-P = 35.9 Hz, C 1B ), (d, 2 J C-P = 40.8 Hz, C 1A ), (s br, C 7 ); (s, C 15 ), (s, C 17 ), (s, C 13 ), (s, C 8 ), (d, 1 J C-P = 47.7 Hz, C 2B ), (d, 1 J C-P = 48.2 Hz, C 2A ), (s, C 12 ), (d, 3 J C-P = 21.1 Hz, C 6A ), (d, 3 J C-P = 20.7 Hz, C 6B ), (s, C 3A and C 3B ), (s, C 4A or 5A), (s, C 9 ), (d, J C-P = 2.3 Hz, C 4B or 5B ), (s, C 11 ), (s, C 10 ), (d, J C-P = 6.2 Hz, C 4A or 5A ), (d, J C-P = 6.5 Hz, C 4B or 5B ), (s,c 16 ), (s, C 14 ), 39.0 (s, N(CH 3 ) 2 ), 29.7 (d, 1 J C-P = 20.4 Hz, P A CHCH 3 ), 28.2 (d, 1 J C-P = 28.4 Hz, P B CHCH 3 ), 27.7 (d, 1 J C-P = 21.3 Hz, P A CHCH 3 ), 26.2 (d, 2 J C-P = 5.0 Hz, P A CHCH 3 ), 26.1 (s, P B CHCH 3 ), 25.1 (d, 1 J C-P = 18.6 Hz, P B CHCH 3 ), 21.7 (d, 2 J C-P = 6.2 Hz, P B CHCH 3 ), 21.5 (d, 2 J C-P = 6.8 Hz, P A CHCH 3 ), 21.3 (d, 2 J C-P = 4.9 Hz, P B CHCH 3 ), 21.1 (d, 2 J C-P = 7.3 Hz, P A CHCH 3 ), 18.8 (s, P B CHCH 3 ), 17.5 (s, P A CHCH 3 ); 1 H NMR (CDCl 3 ) δ = 8.42 (d, 1H, 3 J H-H = 6.8 Hz, H 13 ), 8.40 (d, 1H, 3 J H-H = 7.2 Hz, H 8 ), 7.61 (pseudo-t, 1H, 3 J H-H = 6.7, 3 J H-P = 6.7 Hz, H 3A ), 7.51 (dd, 1H, 3 J H-H = 7.0 Hz, 3 J H-P = 7.3 Hz, H 3B ), 7.41 (d, 1H, 3 J H-H = 7.3 Hz, H 6B ), 7.29 (pseudo-t, 1H, 3 J H- H = 7.2 Hz, H 9 ), 7.25 (pseudo-t, 1H, 3 J H-H = 7.2 Hz, H 10 ), 7.18 (pseudo-t, 1H, 3 J H-H = 7.3 Hz, H 4B or 5B ), 7.14 (pseudo-t, 1H, 3 J H-H = 7.2 Hz, H 11 ), 7.04 (m, 4H, H 4A, H 5A, H 6A and H 4B or 5B ), 6.97 (d, 1H, 3 J H-H = 7.2 Hz, H 12 ), 6.38 (dd, 1H, 3 J H-H = 6.8 Hz, 4 J H-H = 3.2 Hz, H 14 ), 5.94 (d, 1H, 3 J H-H = 5.3 Hz, 4 J H-H = 3.2 Hz, H 16 ), 5.22 (d, 1H, 3 J H-H = 5.3 Hz, H 17 ), 3.58 ( sept.d, 1H, 2 J H-P = 10.8 Hz, 3 J H-H = 7.3 Hz, P B CHCH 3 ), 2.91 (s, 6H, N(CH 3 ) 2 ), 2.45 (sept.d, 1H, 2 J H-P = 7.5 Hz, 3 J H-H = 7.5 Hz, P A CHCH 3 ), 2.21 (sept.d, 1H, 2 J H-P = 7.6 Hz, 3 J H-H = 7.6 Hz, P A CHCH 3 ), 1.94 (dd, 3H, 3 J H-P = 17.1 Hz, 3 J H-H = 7.5 Hz, P A CHCH 3 ), 1.91 (dd, 3H, 3 J H-P = 16.6 Hz, 3 J H-H = 7.3 Hz, P B CHCH 3 ), 1.77 (dd, 3H, 3 J H-P = 10.0 Hz, 3 J H-H = 7.5 Hz, P A CHCH 3 ), 1.74 (dd, 3H, 3 J H-P = 11.3 Hz, 3 J H-H = 7.3 Hz, P B CHCH 3 ), 1.28 (m, 1H, P B CHCH 3 ), 1.18 (dd, 3H, 3 J H-P = 12.9 Hz, 3 J H-H = 7.2 Hz, P B CHCH 3 ), 1.10 (dd, 3H, 3 J H-P = 12.1 Hz, 3 J H-H = 7.6 Hz, P A CHCH 3 ), 0.47 (dd, 6H, 3 J H-P = 13.1 Hz, 3 J H-H = 7.6 Hz, P A CHCH 3 and P B CHCH 3 ); 11 B NMR (CDCl 3 ) δ = 19.4; 103 Rh NMR (CDCl 3 ) δ = ; mp: 137 C. -S15-
Bifunctional Water Activation for Catalytic Hydration of Organonitriles
Supporting Information (16 pages including the cover page) Bifunctional Water Activation for Catalytic Hydration of Organonitriles Prosenjit Daw, Arup Sinha, S. M. Wahidur Rahaman, Shrabani Dinda and Jitendra
Diels-Alder reaction of acenes with singlet and triplet oxygen - theoretical study of two-state reactivity
Supporting Information Diels-Alder reaction of acenes with singlet and triplet oxygen - theoretical study of two-state reactivity A. Ravikumar Reddy and Michael Bendikov* Computational details: Density
Striking Difference between Succinimidomethyl and Phthalimidomethyl Radicals in Conjugate Addition to Alkylidenemalonate Initiated by Dimethylzinc
Striking Difference between Succinimidomethyl and Phthalimidomethyl Radicals in Conjugate Addition to Alkylidenemalonate Initiated by Dimethylzinc Ken-ichi Yamada*, Yusuke Matsumoto, Shintaro Fujii, Takehito
Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 Supporting information Chiral Thiourea-Based Bifunctional Organocatalysts in the Asymmetric Nitro- Michael Addition:
Supporting Information. A single probe to sense Al(III) colorimetrically and. Cd(II) by turn-on fluorescence in physiological
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Supporting Information A single probe to sense Al(III) colorimetrically and Cd(II) by
DFT Kinetic Study of the Pyrolysis Mechanism of Toluene Used for Carbon Matrix
2001 59 1, 17 21 ACTA CHIMICA SINICA Vol 59, 2001 No 1, 17 21 a,d Ξ a b b a a ( a b 710069) c d ( c 100083) ( d 710072) UB3LYP/ 3-21G 3 5 298 1 223 K : 963 K, 0 = 402 27 kj/ mol ; 963 K 1 223 K, E 0 =
Supporting Information. DFT Study of Pd(0)-Promoted Intermolecular C H Amination with. O-Benzoyl Hydroxylamines. List of Contents
Supporting Information DFT Study of Pd(0)-Promoted Intermolecular C H Amination with O-Benzoyl Hydroxylamines Yunfei Zhou and Xiaoguang Bao* College of Chemistry, Chemical Engineering and Materials Science,
Reaction of Lithium Diethylamide with an Alkyl Bromide and Alkyl Benzenesulfonate: Origins of Alkylation, Elimination, and Sulfonation.
Reaction of Lithium Diethylamide with an Alkyl omide and Alkyl Benzenesulfonate: rigins of Alkylation, Elimination, and ulfonation. Lekha Gupta, Antonio Ramírez and David B. Collum* Contribution from the
Supporting Information
Supporting Information Wiley-VC 2009 69451 Weinheim, Germany S1 Supporting Information for: The Lowest Singlet and Triplet States of the Oxyallyl Diradical Takatoshi Ichino, Stephanie M. Villano, Adam
Supporting Information. Identification of Absolute Helical Structures of Aromatic Multi-layered Oligo(m-phenylurea)s in Solution.
Supporting Information Identification of Absolute Helical Structures of Aromatic Multi-layered Oligo(m-phenylurea)s in Solution. Mayumi Kudo, 1 Takayuki Hanashima, 2 Atsuya Muranaka, 3,* Hisako Sato, 4,5,
Structural Expression of Exo-Anomeric Effect
Supporting Information for Structural Expression of Exo-Anomeric Effect Elena R. Alonso, Isabel Peña, Carlos Cabezas, and José L. Alonso* Contents Table S1: Transition frequencies of conformer cc-β- 4
Zn 2 +, Studies on the Structures and Antihyperglycemic Effects of Zn 2 +, Cu 2 +, Ni 2 + 2Metformin Complexes. ZHU, Miao2Li LU, Li2Ping YANG, Pin Ξ
2004 62 8, 783 788 ACTA CHIMICA SINICA Vol 62, 2004 No 8, 783 788 Zn 2 +, Cu 2 + Ni 2 + Ξ Ξ ( 030006) Zn 2 +, Cu 2 +, Ni 2 + :Zn 2 +, Cu 2 +, Ni 2 +, N, N, N, N,, Studies on the Structures and Antihyperglycemic
Accessory Publication
Accessory Publication Pitfalls in the Photoelectron Spectroscopic Investigations of Benzyne. Photoelectron Spectrum of Cyclopentadienylideneketene. Anna Chrostowska, A,C Genevieve Pfister-Guillouzo, A
Title N-H versus C-H Activation of a Pyrrole Imine at {Cp*Ir}: A Computational and Experimental Study
Supporting Information for: Title N-H versus C-H Activation of a Pyrrole Imine at {Cp*Ir}: A Computational and Experimental Study David L. Davies,* a Steven M. A. Donald, b Omar Al-Duaij, a John Fawcett,
Supporting Information
Supporting Information Imidazol(in)ium Hydrogen Carbonates as a Genuine Source of N- Heterocyclic Carbenes (NHCs): Applications to the Facile Preparation of NHC Metal Complexes and to NHC- Organocatalyzed
Supplementary Materials for. Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides
Supplementary Materials for Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides Indrek Kalvet, a Karl J. Bonney, a and Franziska Schoenebeck a * a Institute of Organic
A Selective, Sensitive, Colorimetric and Fluorescence Probe. for Relay Recognition of Fluoride and Cu (II) ions with
Supporting Information for A Selective, Sensitive, Colorimetric and Fluorescence Probe for Relay Recognition of Fluoride and Cu (II) ions with OFF-ON-OFF Switching in Ethanol-Water Solution Yu Peng,* Yu-Man
Nesting Complexation of C 60 with Large, Rigid D 2 Symmetrical Macrocycles
Supporting Information for: Nesting Complexation of C 60 with Large, Rigid D 2 Symmetrical Macrocycles Marco Caricato, a Carmine Coluccini, a Daniele Dondi, b Douglas Vander Griend, c and Dario Pasini,
Electronic Supplementary Information for
Electronic Supplementary Information for Paper Title: Molecular mechanism of acid-triggered aryl-halide crosscoupling reaction via reductive elimination in well-defined aryl-cu III -halide species Authors:
Supporting Information
Supporting Information rigin of the Regio- and Stereoselectivity of Allylic Substitution of rganocopper Reagents Naohiko Yoshikai, Song-Lin Zhang, and Eiichi Nakamura* Department of Chemistry, The University
Figure S12. Kinetic plots for the C(2)-H/D exchange reaction of 2 CB[7] as a function
![Figure S12. Kinetic plots for the C(2)-H/D exchange reaction of 2 CB[7] as a function](/thumbs/83/87058514.jpg "Figure S12. Kinetic plots for the C(2)-H/D exchange reaction of 2 CB[7] as a function")
Supporting Information Encapsulation of Vitamin B 1 and its Phosphate Derivatives by Cucurbit[7]uril: Tunability of the Binding Site and Affinity by the Presence of Phosphate Groups Shengke Li, Hang Yin,
Table of Contents 1 Supplementary Data MCD
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information for Magnetic circular dichroism and density functional theory
Supporting Information for
Supporting Information for Hydrogen-Bridged Digermyl and Germylsilyl Cations N. Kordts, C. Borner, R. Panisch, W. Saak, T. Müller* Contents. 1. Computational Details 2. IR Spectroscopic Results 3. NMR-Spectroscopic
Electronic Supplementary Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information to the paper Theoretical Insights into the Separation
Supporting Information
Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany An Unusual Supramolecular Building Block: the Mixed Group 15/16 Element Ligand Complex [(Cp*Mo) 2 (µ,η 3 - P 3 )(µ,η 2 -PS)] Laurence J. Gregoriades,
Supporting Information
SUPPORTING INFORMATION FOR: Trialkylstibine complexes of boron, aluminium, gallium and indium trihalides: synthesis, properties and bonding Victoria K. Greenacre, William Levason and Gillian Reid Chemistry,
Supporting Information. Lithium Cadmate-Mediated Deprotonative Metalation of Anisole: Experimental and Computational Study
Supporting Information Lithium Cadmate-Mediated Deprotonative Metalation of Anisole: Experimental and Computational Study Katia Snégaroff, Shinsuke Komagawa, Mitsuhiro Yonehara, Floris Chevallier, Philippe
Experimental and Theoretical Evidence of the Au(I) Bi(III) Closed-Shell Interaction
Experimental and Theoretical Evidence of the Au(I) Bi(III) Closed-Shell Interaction Eduardo J. Fernández, a * Antonio Laguna, b * José M. López-de-Luzuriaga, a Miguel Monge, a M. Elena Olmos, a Mihai Nema,
Syntheses and Characterizations of Molecular Hexagons and Rhomboids and Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular Hexagons
Supporting Information for Syntheses and Characterizations of Molecular Hexagons and Rhomboids and Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular Hexagons Kazuhiro Uehara, Takamichi
Supporting Information
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Supporting Information A Possible
Capture of Benzotriazole-Based Mannich Electrophiles by CH-Acidic Compounds
Capture of Benzotriazole-Based Mannich Electrophiles by CH-Acidic Compounds Jean-Christophe M. Monbaliu, a,b Lucas K. Beagle, a Finn K. Hansen, a,c Christian V. Stevens, b Ciaran McArdle d and Alan R.
Ethyl Nitroacetate in Aza-Henry Addition on Trifluoromethyl Aldimines: A Solvent-Free Procedure To Obtain Chiral Trifluoromethyl α,β-diamino Esters
Supporting Information Ethyl Nitroacetate in Aza-Henry Addition on Trifluoromethyl Aldimines: A Solvent-Free Procedure To Obtain Chiral Trifluoromethyl α,β-diamino Esters Luca Parise, Alessia Pelagalli,
Supplementary Information for
Supplentary Information for Aggregation induced blue-shifted ission molecular picture from QM/MM study Qunyan Wu, a Tian Zhang, a Qian Peng,* b Dong Wang, a and Zhigang Shuai* a a Key Loratory of Organic
Electronic Supplementary Information:
Electronic Supplementary Information: 2 6 5 7 2 N S 3 9 6 7 5 2 S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide 3 0.6 0. absorbance 0.2 0.0 0.5 0.0 0.05 0.00 N 2 Ar km/mol
Alkyl-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6- thiatriazine
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016 Electronic Supporting Information
Supporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling
Supporting Information To Microhydration of caesium compounds: Cs, CsOH, CsI and Cs 2 I 2 complexes with one to three H 2 O molecules of nuclear safety interest Journal of Molecular Modeling Mária Sudolská
Mild Aliphatic and Benzylic hydrocarbon C H Bond Chlorination Using Trichloroisocyanuric Acid (TCCA)
Mild Aliphatic and Benzylic hydrocarbon C H Bond Chlorination Using Trichloroisocyanuric Acid (TCCA) Sascha H. Combe, Abolfazl Hosseini, Alejandro Parra, # and Peter R. Schreiner*, Institute of Organic
Supporting Information
Supporting Information Tris(pyrazolyl)methanides of the Alkaline Earth Metals - Influence of the Substitution Pattern on Stability and Degradation Christoph Müller, Alexander Koch, Helmar Görls, Sven Krieck,
Supporting Material. Hydrogen Oxidation and Production Using Nickel-Based Molecular Catalysts with Positioned Proton Relays
Supporting Material Hydrogen Oxidation and Production Using Nickel-Based Molecular Catalysts with Positioned Proton Relays Aaron D. Wilson, Rachel H. Newell, Michael J. McNevin, James T. Muckerman, ψ M.
Electronic Supplementary Material (ESI) for Chemical Communications This journal is The Royal Society of Chemistry 2013
General. All manipulations were carried out under an inert atmosphere of dry nitrogen using standard Schlenk techniques or in an inert-atmosphere glove-box. Solvents were dried form the appropriate drying
Supporting Information
Supporting Information for Solving the Density Functional Conundrum: Elimination of Systematic Errors to Derive Accurate Reaction Enthalpies of Complex rganic Reactions Arkajyoti Sengupta and Krishnan
Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2008
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2008 Organocatalytic Asymmetric Hydrophosphination of α,β- Unsaturated Aldehydes: Development, Mechanism and DFT Calculations
Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond
Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond Ken-ichi Yamashita, Kei-ichi Sato, Masaki Kawano and Makoto Fujita* Contents; Figure S1.
Synthesis, characterization and luminescence studies of
Supporting Information for Synthesis, characterization and luminescence studies of gold(i) HC amide complexes Adrián Gómez-Suárez, David J. elson, David G. Thompson, David B. Cordes, Duncan Graham, Alexandra
Electronic Supplementary Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information Hydrolysis of cis- and transplatin: structure and reactivity
SUPPORTING INFORMATION
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2018 SUPPORTING INFORMATION Bulky cationic ß-diketiminate magnesium complexes Alexander Friedrich,
Enhancing σ/π-type Copper(I) thiophene Interactions by Metal Doping (Metal = Li, Na, K, Ca, Sc)
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Material (ESI) for Dalton Transactions This journal is The
Butadiene as a Ligand in Open Sandwich Compounds
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Butadiene as a Ligand in Open Sandwich Compounds Qunchao Fan, a Jia Fu, a Huidong
10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supporting information 10-π-electron arenes à la carte: Structure and Bonding of
Photostimulated Reduction of Nitriles by SmI 2. Supporting information
Photostimulated Reduction of Nitriles by SmI 2 Chintada Nageswara Rao and Shmaryahu Hoz * Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel E-mail: shoz@mail.biu.ac.il Supporting information
Supporting Information. A Combined Crossed Molecular Beams and ab Initio Investigation on the Formation of Vinylsulfidoboron (C 2 H
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting Information for A Combined Crossed Molecular Beams and ab Initio Investigation
Pt-Ag Clusters and their Neutral Mononuclear Pt(II) Starting Complexes: Structural and Luminescence Studies.
Pt-Ag Clusters and their Neutral Mononuclear Pt(II) Starting Complexes: Structural and Luminescence Studies. Juan Forniés* a, Violeta Sicilia *b, José Mª Casas a, Antonio Martín a, José A. López a, Carmen
LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 MS No.: CP-ART-03-2016-002134.R1 Optical Response and Gas Sequestration Properties
A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes
Engineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design
Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes Through Excited State Design Supplementary Information Julia Romanova 1, Yousif Sadik 1, M. R. Ranga Prabhath 1,,
Asymmetric H/D exchange reaction of fluorinated aromatic ketones
Asymmetric H/D exchange reaction of fluorinated aromatic ketones Yujun Zhao 1 Xiaozhi Lim 2 Yuanhang Pan 1 Lili Zong 1 Wei Feng 1 and Choon-Hong Tan 1 * Kuo-Wei Huang 2 * 1 Department of Chemistry and
ELECTRONIC SUPPORTING INFORMATION
ELECTRONIC SUPPORTING INFORMATION Spectroscopic signatures of the carbon buckyonions C 60 @C 180 and C 60 @C 240 : a dispersion-corrected DFT study. Girolamo Casella, a Alessandro Bagno a and Giacomo Saielli*
Electronic structure and spectroscopy of HBr and HBr +
Electronic structure and spectroscopy of HBr and HBr + Gabriel J. Vázquez 1 H. P. Liebermann 2 H. Lefebvre Brion 3 1 Universidad Nacional Autónoma de México Cuernavaca México 2 Universität Wuppertal Wuppertal
Electronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information (ESI) CPh 3 as a functional group in P-heterocyclic
Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge
Supporting Information Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge Małgorzata Domagała*, Aneta Lutyńska, Marcin Palusiak Theoretical and Structural Chemistry Group,
Supporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information Fluorine Substituent Effect on the Stereochemistry of Catalyzed
Supporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information Crown Ether Complexes of Actinyls: A Computational Assessment
Chemical Communications. Electronic Supporting Information
Chemical Communications Electronic Supporting Information Access to unusual polycyclic spiro enones from 2,2 -bis(allyloxy)-1,1 -binaphthyls using Grubbs catalysts: An unprecedented one-pot RCM/Claisen
Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 KPb 2 (PO 3 ) 5 : A Novel Nonlinear Optical Lead Polyphosphate with Short
An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 An experimental and theoretical study of the gas phase kinetics of atomic chlorine
Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates
Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates Zhong-Ling Lang, Guo-Chun Yang, Na-Na Ma, Shi-Zheng Wen,
Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose
New J. Chem ELECTRONIC SUPPLEMENTARY INFORMATION Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose Luis Miguel Azofra,*, María Mar Quesada-Moreno, Ibon Alkorta,
Sculpting the β-peptide foldamer H12 helix via a designed side chain shape
SUPPLEMENTARY DATA Sculpting the β-peptide foldamer H12 helix via a designed side chain shape Anasztázia Hetényi, a Zsolt Szakonyi, a István M. Mándity, a Éva Szolnoki, a Gábor K. Tóth, b Tamás A. Martinek,*
Intermolecular Aminocarbonylation of Alkenes using Cycloadditions of Imino-Isocyanates. Supporting Information
Intermolecular Aminocarbonylation of Alkenes using Cycloadditions of Imino-Isocyanates Amanda Bongers, Christian Clavette, Wei Gan, Serge I. Gorelsky, Lyanne Betit, Kaitlyn Lavergne, Thomas Markiewicz,
Supporting Information for:
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2018 Supporting Information for: Cation p interactions in protein-ligand binding: theory and
Supporting Information. Fluorinated Thiophene-Based Synthons: Polymerization of 1,4-Dialkoxybenzene
Supporting Information Fluorinated Thiophene-Based Synthons: Polymerization of 1,4-Dialkoxybenzene and Fluoro-Dithieno-2,1,3-benzothiadiazole by Direct Heteroarylation Carl Roy, 1 Thomas Bura, 1, Serge
stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl
Electronic Supplementary Data A theoretical investigation on the cooperativity effect, reduced density gradient, stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl Jiang-Bo Xie
Iodine-catalyzed synthesis of sulfur-bridged enaminones and chromones via double C(sp 2 )-H thiolation
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2017 Iodine-catalyzed synthesis of sulfur-bridged enaminones and chromones via
D-Glucosamine-derived copper catalyst for Ullmann-type C- N coupling reaction: theoretical and experimental study
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 D-Glucosamine-derived copper catalyst for Ullmann-type C- N coupling reaction: theoretical
Supplementary!Information!
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015! Synthesis)and)characterisation)of)an)open1cage) fullerene)encapsulating)hydrogen)fluoride! Supplementary!Information!
Supplementary materials
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Supplementary materials Synthesis, Photophysical Properties and Application in Organic Light
Push-Pull Type Porphyrin Based Sensitizers: The Effect of Donor Structure on the Light- Harvesting Ability and Photovoltaic Performance
Push-Pull Type Porphyrin Based Sensitizers: The Effect of Donor Structure on the Light- Harvesting Ability and Photovoltaic Performance Item Type Article Authors Qi, Qingbiao; Li, Renzhi; Luo, Jie; Zheng,
of the methanol-dimethylamine complex
Electronic Supplementary Information for: Fundamental and overtone virational spectroscopy, enthalpy of hydrogen ond formation and equilirium constant determination of the methanol-dimethylamine complex
Supporting Information
Supporting Information Chloroyttrium 2-(1-(arylimino)alkyl)quinolin-8-olate Complexes: Synthesis, Characterization, and Catalysis of the Ring-Opening Polymerization (ROP) of ε- Caprolactone (ε-cl) Wenjuan
Fused Bis-Benzothiadiazoles as Electron Acceptors
Fused Bis-Benzothiadiazoles as Electron Acceptors Debin Xia, a,b Xiao-Ye Wang, b Xin Guo, c Martin Baumgarten,*,b Mengmeng Li, b and Klaus Müllen*,b a MIIT Key Laboratory of ritical Materials Technology
Zebra reaction or the recipe for heterodimeric zinc complexes synthesis
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 05 Supporting Information Zebra reaction or the recipe for heterodimeric zinc complexes synthesis
Supporting Information
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2018 Supporting Information Crotonols A and B, Two Rare Tigliane Diterpenoid
Copper-Catalyzed Oxidative Dehydrogenative N-N Bond. Formation for the Synthesis of N,N -Diarylindazol-3-ones
Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers. This journal is the Partner Organisations 2016 Supporting information Copper-Catalyzed Oxidative Dehydrogenative - Bond Formation
Electronic Supplementary Information
Electronic Supplementary Material (ESI) for Polymer hemistry This journal is The Royal Society of hemistry 2011 Phosphoric and Phosphoramidic Acids as Bifunctional atalysts for the Ring-pening Polymerization
The role of exchange in systematic DFT errors for some organic reactions: Electronic supplementary information
The role of exchange in systematic DFT errors for some organic reactions: Electronic supplementary information David R. B. Brittain a,b, Ching Yeh Lin a,b, Andrew T. B. Gilbert a, Ekaterina I. Izgorodina
Synthesis and spectroscopic properties of chial binaphtyl-linked subphthalocyanines
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Synthesis and spectroscopic properties of chial binaphtyl-linked subphthalocyanines Luyang Zhao,
Electronic Supplementary Information
Electronic Supplementary Information The preferred all-gauche conformations in 3-fluoro-1,2-propanediol Laize A. F. Andrade, a Josué M. Silla, a Claudimar J. Duarte, b Roberto Rittner, b Matheus P. Freitas*,a
Electronic Supplementary Information
Electronic Supplementary Information Unprecedented Carbon-Carbon Bond Cleavage in Nucleophilic Aziridine Ring Opening Reaction, Efficient Ring Transformation of Aziridines to Imidazolidin-4-ones Jin-Yuan
Supporting Information
Supporting Information Aluminum Complexes of N 2 O 2 3 Formazanate Ligands Supported by Phosphine Oxide Donors Ryan R. Maar, Amir Rabiee Kenaree, Ruizhong Zhang, Yichen Tao, Benjamin D. Katzman, Viktor
Nickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings
ickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings Braulio M. Puerta Lombardi, Rudy M. Braun, Chris Gendy, Chia Yun Chang,
Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 A new route to enantiopure b-aryl-substituted b-amino acids and 4-aryl-substituted b-lactams through lipase-catalyzed
Table 1: Bond lengths (in Å) of rare-gas dimers without counterpoise correction for BSSE. a Method He 2 Ne 2 Ar 2 Kr 2 HeNe HeAr HeKr NeAr NeKr ArKr MSE MUE Reference 2.97 b 3.09 b 3.76 b 4.01 b 3.03 c
Solutions to the Schrodinger equation atomic orbitals. Ψ 1 s Ψ 2 s Ψ 2 px Ψ 2 py Ψ 2 pz
Solutions to the Schrodinger equation atomic orbitals Ψ 1 s Ψ 2 s Ψ 2 px Ψ 2 py Ψ 2 pz ybridization Valence Bond Approach to bonding sp 3 (Ψ 2 s + Ψ 2 px + Ψ 2 py + Ψ 2 pz) sp 2 (Ψ 2 s + Ψ 2 px + Ψ 2 py)
Electronic Supplementary Information
Electronic Supplementary Information NbCl 3 -catalyzed [2+2+2] intermolecular cycloaddition of alkynes and alkenes to 1,3-cyclohexadiene derivatives Yasushi Obora,* Keisuke Takeshita and Yasutaka Ishii*
Supporting Information
Supporting Information Wiley-VC 007 9 Weinheim, Germany ew ear Infrared Dyes and Fluorophores Based on Diketopyrrolopyrroles Dipl.-Chem. Georg M. Fischer, Dipl.-Chem. Andreas P. Ehlers, Prof. Dr. Andreas
Rhodium-Catalyzed Direct Bis-cyanation of. Arylimidazo[1,2-α]pyridine via Double C-H Activation
![Rhodium-Catalyzed Direct Bis-cyanation of. Arylimidazo[1,2-α]pyridine via Double C-H Activation](/thumbs/79/80274260.jpg "Rhodium-Catalyzed Direct Bis-cyanation of. Arylimidazo[1,2-α]pyridine via Double C-H Activation")
Supporting Information Rhodium-Catalyzed Direct Bis-cyanation of Arylimidazo[1,2-α]pyridine via Double C-H Activation Xinju Zhu, Xiao-Jing Shen, Zi-Yao Tian, Shuai Lu, Lu-Lu Tian, Wen-Bo Liu, Bing Song,*
Enantioselective Organocatalytic Michael Addition of Isorhodanines. to α, β-unsaturated Aldehydes
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Enantioselective Organocatalytic Michael Addition of Isorhodanines to α,
Copper-catalyzed formal O-H insertion reaction of α-diazo-1,3-dicarb- onyl compounds to carboxylic acids with the assistance of isocyanide
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Copper-catalyzed formal O-H insertion reaction of α-diazo-1,3-dicarb- onyl compounds to carboxylic
Supporting Information for: electron ligands: Complex formation, oxidation and
Supporting Information for: The diverse reactions of PhI(OTf) 2 with common 2- electron ligands: Complex formation, oxidation and oxidative coupling Thomas P. Pell, Shannon A. Couchman, Sara Ibrahim, David
Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate Schiff base Ligand
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate