Supporting Information
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- Περσεύς Βλαστός
- 5 χρόνια πριν
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1 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, Matthias Westerhausen* Institute of Inorganic and Analytical Chemistry (IAAC), Friedrich Schiller University Jena, Humboldtstr. 8, Jena (Germany), m.we@uni-jena.de; Content: Figure S1: Figure S2: Table S1: Table S2: Table S3: Figures S3-S12: Molecular structure and numbering scheme of compound 1b Molecular structure and numbering scheme of compound 1c Crystal data and refinement details for the X-ray structure determinations of the compounds 1a - 1d Crystal data and refinement details for the X-ray structure determinations of the compounds 2a - 4b Crystal data and refinement details for the X-ray structure determinations of the compounds 4c - 4e 1 H and 13 C{ 1 H} NMR spectra of the reported compounds Quantum chemical investigations Methods Table S4: Energies of the optimized structures for the investigation of the decomposition of tris(amino)methanide [(H 2 N) 3 C - ] and tris(pyrazolyl)methanide [(Pz) 3 C - ]. Scheme SC1: Quantum chemical investigations of the decomposition of [Ca{κ 1 C,κ 2 N-C(Pz Tp ) 3 } 2 ]. Optimized Structures, geometries and energies for A E. 1
2 Figure S1: Molecular structure and numbering scheme of compound 1b. Symmetry-related atoms [(y- 1/3, -x+y+1/3, -z+1/3), (x-y+2/3, x+1/3, -z+1/3), (-y+1, x-y-+1, z), (-x+y, -x+1, z), (-x+2/3, -y+4/3, -z+1/3)] are marked with the letters A, B, C, D, and E. The ellipsoids represent a probability of 30 %, hydrogen atoms are neglected for clarity reasons. 2
3 Figure S2: Molecular structure and numbering scheme of compound 1c. The ellipsoids represent a probability of 30 %, H atoms are omitted for clarity reasons. Four equivalents of cocrystallized toluene are neglected as well. 3
4 Table S1: Crystal data and refinement details for the X-ray structure determinations of the compounds 1a - 1d. Compound 1a 1b 1c 1d Formula C 19 H 28 N 6 0.5C 6 H 16 N 2 C 38 H 54 MgN a 12 C 38 H 54 CaN 12 4C 7 H 8 C 38 H 54 N 12 Sr 4C 7 H 8 fw (g mol -1 ) a T/ C -140(2) -140(2) -140(2) -140(2) crystal system triclinic trigonal triclinic triclinic space group P ī R 3 P ī P ī a/ Å (2) (4) (2) (3) b/ Å (2) (4) (2) (3) c/ Å (2) (5) (3) (3) α/ (1) (1) (1) β/ (1) (1) (1) γ/ (1) (1) (1) V/Å (4) (17) (8) (7) Z ρ (g cm -3 ) a µ (cm -1 ) a measured data data with I > 2σ(I) unique data (R int ) 5158/ / / / wr 2 (all data, on F 2 ) a) R 1 (I > 2σ(I)) a) S b) Res. dens./e Å / / / / absorpt method multi-scan multi-scan multi-scan multi-scan absorpt corr T min / max / / / / CCDC No a ) Derived parameters do not contain the contribution of disordered solvent. 4
5 Table S2: Crystal data and refinement details for the X-ray structure determinations of the compounds 2a - 4b. Compound 2a 2c 3 4b formula C 22 H 16 N 6 S 3 C 48 H 40 CaN 12 O 2 S 6 4C 7 H 8 C 30 H 20 N 8 S 4 C 42 H 34 MgN 12 S 6 fw (g mol -1 ) T/ C -140(2) -140(2) 20(2) -140(2) crystal system monoclinic triclinic monoclinic triclinic space group P 2 1 /n P ī C 2/c P ī a/ Å (2) (2) (5) (3) b/ Å (4) (2) (9) (4) c/ Å (2) (3) (4) (3) α/ (1) (2) β/ (1) (1) 98.37(3) (2) γ/ (1) (2) V/Å (7) (9) (9) (6) Z ρ (g cm -3 ) µ (cm -1 ) measured data data with I > 2σ(I) unique data (R int ) 4815/ / / / wr 2 (all data, on F 2 ) a) R 1 (I > 2σ(I)) a) S b) Res. dens./e Å / / / / absorpt method multi-scan multi-scan multi-scan multi-scan absorpt corr T min / max / / / / CCDC No motif
6 Table S3: Crystal data and refinement details for the X-ray structure determinations of the compounds 4c - 4e. Compound 4c 4d 4e formula C 40 H 52 Ca 2 N 12 S 4 C 23 H 33 N 7 S 2 Sr C 26 H 40 BaN 8 S 2 fw (g mol -1 ) T/ C -140(2) -140(2) -140(2) crystal system monoclinic monoclinic orthorhombic space group P 2 1 /n P 2 1 P ca2 1 a/ Å (2) (3) (4) b/ Å (3) (3) (2) c/ Å (3) (5) (7) α/ β/ (1) (2) 90 γ/ V/Å (8) (8) (2) Z ρ (g cm -3 ) µ (cm -1 ) measured data data with I > 2σ(I) unique data (R int ) 5093/ / / wr 2 (all data, on F 2 ) a) R 1 (I > 2σ(I)) a) S b) Res. dens./e Å / / / Flack parameter (9) 0.080(17) absorpt method multi-scan multi-scan multi-scan absorpt corr T min / max / / / CCDC No a) Definition of the R indices: R 1 = ( F o - F c )/ F o ; wr 2 = { [w(f 2 o -F 2 c ) 2 ]/ [w(f 2 o ) 2 ]} 1/2 with w -1 = 2 (F 2 o ) + (ap) 2 +bp; P = [2F 2 c + Max(F 2 O ]/3; b) S = { [w(f 2 o -F 2 c ) 2 ]/(N o -N p )} 1/2. 6
7 Figure S3: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 1b. 7
8 Figure S4: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 1c. 8
9 Figure S5: 1 H NMR spectrum of 1d. The complex is sparingly soluble in common organic solvents and 13 C{ 1 H} NMR spectra wer not accessible. 9
10 Figure S6: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 2a. 10
11 Figure S7: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 2c. 11
12 Figure S8: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 3b. 12
13 Figure S9: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 3c. 13
14 Figure S10: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 3d. 14
15 Figure S11: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 3e. 15
16 Figure S12: 1 H (top) and 13 C{ 1 H} NMR (bottom) spectra of 4. This derivative was identified besides other known compounds (see assignment of 1 H NMR spectrum).. 16
17 Quantum chemical investigations Methods All molecular geometry optimizations for the decomposition of tris(amino)methanide [(H 2 N) 3 C - ] and tris(pyrazolyl)methanide [(Pz) 3 C - ] were performed with the Gaussian09 1 suite of programs at B3LYP / aug-cc-pvtz or MP / aug-cc-pvtz level of theory. Vibrational analysis was performed at the same level of theory to confirm the nature of local structure minima. The decomposition of [{κ 1 C,κ 2 N-C(Pz Ph ) 3 } 2 Ca] was investigated with B3LYP/6-++31G** 10. Vibrational analysis was performed at the same level of theory as far as possible. The basis set superposition error were computed with the keyword counterpoise. Vibrational analysis was performed at the same level of theory to confirm the nature of the optimized stationary point. However, due to limited computational resources this was only possible for C1,C2, E1 and E2. 1 Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys., 98 (1993) A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic-behavior, Phys. Rev. A, 38 (1988) C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 1998, 37, M. Head-Gordon, J. A. Pople, and M. J. Frisch, MP2 energy evaluation by direct methods, Chem. Phys. Lett. 1988, 153, S. Saebø and J. Almlöf, Avoiding the integral storage bottleneck in LCAO calculations of electron correlation, Chem. Phys. Lett. 1989, 154, M. J. Frisch, M. Head-Gordon, and J. A. Pople, Direct MP2 gradient method, Chem. Phys. Lett. 1990, 166, M. J. Frisch, M. Head-Gordon, and J. A. Pople, Semi-direct algorithms for the MP2 energy and gradient, Chem. Phys. Lett , 166, M. Head-Gordon and T. Head-Gordon, Analytic MP2 Frequencies Without Fifth Order Storage: Theory and Application to Bifurcated Hydrogen Bonds in the Water Hexamer, Chem. Phys. Lett. 1994, 220, P.C. Hariharan, J.A. Pople, The influence of polarization functions on molecular orbital hydrogenation energies, Theor Chem Acc. 1973, 166,
18 Table S4: Energies of the optimized structures for the investigation of the decomposition of tris(amino)methanide [(H 2 N) 3 C - ] and tris(pyrazolyl)methanide [(Pz) 3 C - ]. DFT trisamide [a.u.] carbene [a.u.] amide [a.u.] dimeric carbene [a.u.] equation 1 [a.u.] equation 1 [kj/mol] equation 2 [a.u.] equation 2 [kj/mol] SCF -206, , , , , , Zero -205, , , , , , dh -205, , , , , , dg -205, , , , , , MP2 trisamide [a.u.] carbene [a.u.] amide [a.u.] dimeric carbene [a.u.] equation 1 [a.u.] equation 1 [kj/mol] equation 2 [a.u.] equation 2 [kj/mol] SCF -205, , , , , , Zero -205, , , , , , dh -205, , , , , , dg -205, , , , , , DFT Trispyrazolate carbene pyrazolate dimeric carbene equation 1 equation 1 equation 2 equation 2 [a.u.] [a.u.] [a.u.] [a.u.] [a.u.] [kj/mol] [a.u.] [kj/mol] SCF -715, , , , , , Zero -714, , , , , , dh -714, , , , , , dg -715, , , , , ,
19 Scheme SC1: Quantum chemical investigation of the decomposition of [Ca{κ 1 C,κ 2 N-C(Pz Tp ) 3 } 2 ]. 19
20 Optimized structures, geometries and energies for A-E : A: E(B3LYP): -3494, a.u., phenyl groups are represented by their ipso-carbon atoms Coordinates: C 1, , , H 2, , , C 0, , , H -9, , , C 2, , , H 0, , , C -2, , ,41658 H -0, , , C 0, , ,50147 H -6, , , C 2, , ,63619 H -11, , , C 1,6344 9, , H 3, , , C -0, , , H -4, , , C 1, , , H 2, ,8879-2, C 1, , , H 3, , , C -3, , , H 5, , ,67748 C 2, , , H -11, , ,37351 C -0, , , H -2,6217-5, , C -9, , ,3817 H 2, , , C 1, , , H -8, , , C -0, , , H -0, , , C -7, , , H -6, , , C 0, , , H 6, , , C -10, , , H 5, , , C 2, , , H 3, ,3263-0, C 3, , , H -4, , , C 2, , , H 5, , , C -7, , , H 1, , , C -10, , , H 0, , , C -3, , , H 0, , , C 3, , , H -2, , ,
21 C -6, , , H 2, , , C -2, , , H -0,4432 3, , C -8, , , H 2, , , C 4, , , H -3, , ,95311 C -2, , , H -0, , , C 3, , ,24135 H -3, , , C -6, , , H -2, , ,37946 C 0, , , N -1, , , C -4, , ,22272 N -2, , , C 3, , , N -5, , , C 5, , , N 0, , , C 4, , , N 1, , , C 3, , , N -4, , , C 4, , , N -2, , , C -1, , , N 1, , ,17967 C 0, , , N 1, , , C -0, , , N -1, , , C 1, , , N 0, , , C 0, , , N -0, , , C 0, , , Ca -0, , , C 2, , , H 2, , , C -0, , , H 0, , , C -0, , , H 3, , , C 1, , ,48315 H -2, , ,44678 C -2, , , H 1, , , C -1, , ,07149 H 0, , , C -3, , , H 2, , , C -1, , , H -0, , ,97384 C -3, , , H -4, , , C -2, , ,
22 B: E(B3LYP): -3493, a.u., phenyl groups are represented by their ipso-c-atoms Coordinates: C -0, , , C 6, , , C -0, , , H 5, , , C -0, , , C -6, , , C 0, , , H -7, , , C 0, , , H -5, , , C 0, , , C 6, , , C 0, , ,1983 H 5, , , C 0, , , H 7, , , C 0, , , H -7, , , C 8, , , H 7, , , C 7, , , C 4, , , C 9, , , N 4, , , C 7, , , N 5, , , C 5, , , C 3, , ,8842 C 9, , , N 5, , ,40691 C 5, , , C 5, , , C 3, , , N 4, , , C 7, , , C 4, , , H -0, , , H 3, , , H -0,1863 2, , C 4, , , H -0, , , C 6, , , H -0, , ,53204 H 5, , , H 0, , , C 5, , , H 0, , , H 3, , , H 1, , , C 5, , , H 9, , ,43999 H 6, , ,
23 H 6, , , C 5, , , H 10, , , C 5, , , H 9, , , C 6, , ,6725 H 5, ,8869 3, C 5, , , H 2, , , C 5, , , H 7,6196-0, , C 5, , , N 1, , , H 4, , ,10705 N 1, , , C 7, , ,84113 N 4, , , H 6, , ,24413 N 3, , , C 6, , , Ca 2, , , H 6, , ,46869 C 0, , , C 5, , , N -0, , , H 5, , , N 1, , , C 6, , , C -1, , , H 5, , , N -1, , , H 7, , , C 0, , , C 5, , , N 2, , , H 6, , , C -2, , , H 5, , , H -0, , , H 7, , , C -2, , , H 5, , , C 1, , , C -5, , , H -0, , , C -4, , ,21796 C 2, , , C 4,4778-5, , H -3, , , C 5, , , C -3, , , C -6, , , H 1, , ,06844 H -5, , , C 4, , , C -5, , , C 5, , , H -3, , , H 3, , ,
24 C: 1) E(B3LYP): -951, a.u., phenyl groups are represented by their ipso-c-atoms Coordinates: C -4, , , H -4, , , C -5, , , H -6, ,9347-9, C -3, , , H -2, , , C -7, , , H -7, , , C -5, , , H -2, , , C -2, , , H -8, , , C -6, , , H -3, , ,92498 C -3, , , H -5, , , C -7, , , H -4, , , C -5, , , H -5, , , C -7, , , H -5, , , C -5, , , H -8, , , C -6, , , H -7, , , C -6, , , H -9, , , C -6, , , N -6, , , C -6, , , N -7, , , C -8, , , N -7, , , C -7, , , N -7, , , C -8, , ,
25 2) E(B3LYP): -3182, a.u., phenyl groups represented by their ipso-c-atoms, BSSE: 0, a.u. Coordinates: C 0, , , H 3, , , C 1, , , H 3, , , C 0, , , H 4, , ,11517 C 2, , , N 1, , , C 3, , , C 0, , , C 1, , , N 0, , , C 4, , , C -0, , , C 5, , , H 1, , ,67539 C 2, , , C -0, , , H -0, , , H -0, , , H 0, , , C -0, , , H -0, , , C -1, , , H 1, , , C -1, , , H 4, , , C -1,8627 1, , H 5, , , H -1, , , H 3, , ,41723 C -1, , , N 3, , , H -0, , , N 4, , , C -2, , , Ca 3, , , H -2, , , Ca 1, , , H -2, , , N 1, , , H -2, , , C 0, , ,67578 N 3, , , N 1, , ,33909 C 4, , , C 1, , , N 4, , , H 0, , ,55771 C 5, , , C 1, , , H 4, , , H 1, , , C 5, , ,32546 C 2, , , H 6, , , C 2, , , C 5, , , C 2, , , C 4, , , C 3, , , C 6, , , H 2, , , C 5, , , C 3, , , H 3, , , H 2, , , C 7, , ,
26 C 3, , , H 7, , , H 8, , , C 6, , , H 6, , , H 4, , ,
27 2. D: E(B3LYP): -3493, a.u., phenyl groups are represented by their ipso-c-atoms Coordinates: C -2, , , C 4, , , C -2, , , N 5, , , C -1, , , N 4, , ,38345 C -1, , ,71232 C 5, , , C -0, , , N 6, , , C -0, , , C 5, , , C -0, , , N 3, ,4774-0, C 0, , , C 6, , , C -0, , , H 4, , , H -3, , , C 7, , , H -3, , , C 4, , , H -1, , ,05173 H 6, , , H -2, , , C 3, , , H 0, , , H 7, , , H -0, , , C 8, , , H 1, , , H 5, , , N 0, , , C 2, , , N 0, , , C 9, , , Ca 2, , , C 8, , , C 1, , , C 2, , , N 0, , , C 1, , , N 1, , , C 10, , , C 0, , , H 9, , , N -0, , , C 9, , , C 0, , , H 7, , , N 2, , , C 2, , , C -0, , , H 3, , , H 0, , , C 1, , , C -1, , , H 1, , , C 0, , , C 10,3429-2, , H -0, , , H 10, , ,
28 C 1, , , H 9, , , H -1, , , C 1, , , C -2, , , H 2, , , H 0, , , H 0, , , C 2, , ,69902 H 11, , , C -3, , ,86564 H 0, , , C -2, , , N 4, , , C 2, , , C 5, , , C 3, , , N 4,6535-1, , C -4, , , C 6, , , H -3, , , C 6, , , C -3, , , C 5, , , H -1, , , H 7, , , C 3, , , C 7, , , H 2, , , C 4, , , C 4, , , H 6, , , H 3, , , C 7, , , C -4, , , H 8, , , H -4, , , C 5, , , H -3, , , H 3,9643 2, , C 4, , , C 6, , , H 3, , , H 8, , , H 4, , , H 4, , , H -4, , , H 6, , , H 4, , ,
29 E: 1) See C 2) 2) E(B3LYP): -1902, a.u., phenyl groups are represented by their ipso-c-atoms Coordinates: C 0, , , H -9, , , C 0, , , H -8, , , C -0, , , N -1, , , C 0, , , C -2, , , C -0, , , N -1, , , C -1, , , C -2, , , C -0, , , H -2, , , C -1, , , C -2, , , C 0, , , H -3, , , H 1, , , C -2, , , H 1, , , C -1, , , H -0, , , C -3, , , H 1, ,7249-3, C -1, , , H -2, , , H -0, , , H 0,3689-2, , C -3, , , H -2, , , H -3, , , N -1,2397-0,6074-2, C -2, , , N -0, , , H -1, , , C -1, , , H -4, , , C -0, , , H -2, , , N -3, , , N 0, , , C -3, , , C 0, , , N -3, , , N 1, , , C -5, , , C 2, , ,
30 H -3, , , H 0, , , C -4,981-1, , C 2, , , H -6, , ,454 H 3, , , C -6, , ,95403 C 3, , , C -5, , , C 3, , , C -7, , , C 4, , , C -6, , , C 4, , , H -4, , , H 2, , ,04004 C -8, , , C 6, , , H -7, , , H 5, , , C -7, , , C 5, , , H -6, , , H 4, , , H 6, , , H 7, , ,
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