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1 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 Target: the Triply Bonded Indium Antimony Molecules With High Stability Jia-Syun Lu, 1 Ming-Chung Yang, 1 and Ming-Der Su 1,2 * 1 Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan 2 Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 80708, Taiwan * midesu@mail.ncyu.edu.tw Table of Contents: Theoretical Methods References Figure S1 (R = SiiPrDis 2 ) Figure S2 (R = Tbt) Figure S3 (R = Ar*) Table S1 (R = SiiPrDis 2 ) Table S2 (R = Tbt) Table S3 (R = Ar*) Cartesian Coordinates S2 S3 S4 S5 S6 S7 S8 S9 S10 S1
2 Theoretical Methods Using the Gaussian 09 program package, 1 all geometries are fully optimized using hybrid density functional theory at the M06-2X, 2 B3LYP, 3,4 and B3PW91 4,5 levels, in conjunction with the Def2-TZVP 6 and LANL2DZ+dp 7 basis sets. These DFT calculations are signified as M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp, respectively. In order to confirm that the reactants and products have no imaginary frequencies and that the transition states possess only one imaginary frequency, frequency calculations were performed for all structures. Thermodynamic corrections to 298 K, heat capacity corrections and entropy corrections (DS) are applied to the three levels of DFT. The relative free energy (DG) at 298 K is also computed at the same levels of theory. Next, SiiPrDis 2 In Sb SiiPrDis 2, Tbt In Sb Tbt, and Ar* In Sb Ar* are the model reactants for this study. It is known that the B3LYP functional fails to describe nonvalent interactions, such as the London dispersion correctly. As a result, for large ligands, calculations were performed using the dispersioncorrected M06-2X method. 2 Because of the limitations of the available memory size and CPU time, frequencies are not computed at the dispersion-corrected M06-2X/Def2-TZVP level of theory for the triply bonded R In SbR systems that have bulky ligands (R ), so the zero-point energies and the Gibbs free energies that are derived using the dispersion-corrected M06-2X/Def2-TZVP cannot be used for these systems. S2
3 References: (1) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J. and Fox, D. J. Gaussian, Inc., Wallingford CT, (2) Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, (3) (a) Becke, A. D. Phys. Rev. A 1988, 38, (b) Becke, A. D. J. Chem. Phys. 1993, 98, (4) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, (5) Perdew, J. P.; Wang, Y. Phys. Rev. 1992, B45, (6) Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, (7) (a) Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry, Schaefer, H. F., III, Ed.; Plenum: New York, 1976; p1-28. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, (c) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, (d) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, (e) Check, C. E.; Faust, T. O.; Bailey, J. M.; Wright, B. J.; Gilbert, T. M.; Sunderlin, L. S. J. Phys. Chem. A 2001, 105, S3
4 (I) π (II) π Figure S1: The natural In Sb bonding orbitals ((I) and (II)) of (SiiPrDis 2 )In Sb(SiiPrDis 2 )). For comparison, also see Figure 2. S4
5 (I) π (II) π Figure S2: The natural In Sb bonding orbitals ((I) and (II)) of ((Tbt)In Sb(Tbt)). For comparison, also see Figure 2. S5
6 (I) π (II) π Figure S3: The natural In Sb bonding orbitals ((I) and (II)) of ((Ar*)In Sb(ASr*)). For comparison, also see Figure 2. S6
7 Table S1 The charge decomposition analysis (CDA) results (a) for R In SbR (R = SiiPrDis 2 ) system based on M06-2X orbitals, where X term indicates the number of electrons donated from R In fragment to R Sb fragment, Y term indicates the number of electrons back donated from R Sb fragment to R In fragment and W term indicates the number of electrons involved in repulsive polarization. Significant X and Y terms are bolded for easier comparison. Orbital Occupancy X Y X Y W HOMO LUMO sum (a) For clearness, only list the X, Y, and W terms for HOMO(No.239) 11 ~ LUMO+2. (b) Summation of contributions from all unoccupied and occupied orbitals. S7
8 Table S2 The charge decomposition analysis (CDA) results (a) for R In SbR (R = Tbt) system based on M06-2X orbitals, where X term indicates the number of electrons donated from R In fragment to R Sb fragment, Y term indicates the number of electrons back donated from R Sb fragment to R In fragment and W term indicates the number of electrons involved in repulsive polarization. Significant X and Y terms are bolded for easier comparison. Orbital Occupancy X Y X Y W HOMO LUMO sum (a) For clearness, only list the X, Y, and W terms for HOMO(No.327) 11 ~ LUMO+2. (b) Summation of contributions from all unoccupied and occupied orbitals. S8
9 Table S3 The charge decomposition analysis (CDA) results (a) for R In SbR (R = Ar*) system based on M06-2X orbitals, where X term indicates the number of electrons donated from R In fragment to R Sb fragment, Y term indicates the number of electrons back donated from R Sb fragment to R In fragment and W term indicates the number of electrons involved in repulsive polarization. Significant X and Y terms are bolded for easier comparison. Orbital Occupancy X Y X Y W HOMO LUMO sum (a) For clearness, only list the X, Y, and W terms for HOMO(No.287) 11 ~ LUMO+2. (b) Summation of contributions from all unoccupied and occupied orbitals. S9
10 M06-2X/Def2-TZVP F2In-Sb In Sb F F F2In-Sb (TS1) In Sb F F F-In-Sb-F In Sb F F In-SbF2 (TS2) In S10
11 Sb F F In-SbF Sb F F In (OH)2In-Sb In Sb O H O H (OH)2In-Sb (TS1) In Sb O H O H S11
12 HO-In-Sb-OH In Sb O H O H In-Sb(OH)2 (TS2) In Sb O H O H In-Sb(OH) In Sb O H O H H2In-Sb S12
13 In H Sb H H2In-Sb (TS1) In Sb H H H-In-Sb-H In H Sb H In-SbH2 (TS2) In H Sb H S13
14 In-SbH In Sb H H (CH3)2In-Sb In Sb C H H H C H H H (CH3)2In-Sb (TS1) In Sb C H H H C S14
15 H H H H3C-In-Sb-CH In Sb C H H H C H H H In-Sb(CH3)2 (TS2) In Sb C H H H C H H H In-Sb(CH3) S15
16 In Sb C H H H C H H H (SiH3)2In-Sb Si H H H Si H H H In Sb (SiH3)2In-Sb (TS1) In Sb Si H H H Si H H H S16
17 H3Si-In-Sb-SiH In Sb Si H H H Si H H H In-Sb(SiH3)2 (TS2) In Sb Si H H H Si H H H In-Sb(SiH3) In S17
18 Sb Si H H H Si H H H B3PW91/Def2-TZVP F2In-Sb In Sb F F F2In-Sb (TS1) In Sb F F F-In-Sb-F S18
19 In Sb F F In-SbF2 (TS2) In Sb F F In-SbF In Sb F F (OH)2In-Sb In Sb O H O H S19
20 (OH)2In-Sb (TS1) In Sb O H O H HO-In-Sb-OH In Sb O H O H In-Sb(OH)2 (TS2) In-Sb(OH) S20
21 In Sb O H O H H2In-Sb In Sb H H H2In-Sb (TS1) In Sb H H H-In-Sb-H In H Sb H S21
22 In-SbH2 (TS2) In H Sb H In-SbH In Sb H H (CH3)2In-Sb In Sb C H H H C H H H (CH3)2In-Sb (TS1) S22
23 In Sb C H H H C H H H H3C-In-Sb-CH In Sb C H H H C H H H In-Sb(CH3)2 (TS2) In Sb C H S23
24 H H C H H H In-Sb(CH3) In Sb C H H H C H H H (SiH3)2In-Sb In Sb Si H H H Si H H H (SiH3)2In-Sb (TS1) S24
25 In Sb Si H H H Si H H H H3Si-In-Sb-SiH In Sb Si H H H Si H H H In-Sb(SiH3)2 (TS2) In Sb Si H H H S25
26 Si H H H In-Sb(SiH3) In Sb Si H H H Si H H H B3LYP/LANL2DZ+dp F2In-Sb In Sb F F F2In-Sb (TS1) S26
27 F-In-Sb-F In Sb F F In-SbF2 (TS2) In Sb F F In-SbF F F In Sb (OH)2In-Sb S27
28 In Sb O H O H (OH)2In-Sb (TS1) In Sb O H O H HO-In-Sb-OH In Sb O H O H In-Sb(OH)2 (TS2) S28
29 In Sb O H O H In-Sb(OH) In Sb O H O H H2In-Sb In Sb H H H2In-Sb (TS1) In Sb H H S29
30 H-In-Sb-H In H Sb H In-SbH2 (TS2) In H Sb H In-SbH In Sb H H (CH3)2In-Sb S30
31 In Sb C H H H C H H H (CH3)2In-Sb (TS1) In Sb C H H H C H H H H3C-In-Sb-CH In Sb C H H H C H H H S31
32 In-Sb(CH3)2 (TS2) In Sb C H H H C H H H In-Sb(CH3) In Sb C H H H C H H H (SiH3)2In-Sb In S32
33 Sb Si H H H Si H H H (SiH3)2In-Sb (TS1) In Sb Si H H H Si H H H H3Si-In-Sb-SiH In Sb Si H H H Si H H H S33
34 In-Sb(SiH3)2 (TS2) In Sb Si H H H Si H H H In-Sb(SiH3) In Sb Si H H H Si H H H B97-D3/LANL2DZ+dp SiMe(SitBu3)2-In-Sb-SiMe(SitBu3) S34
35 Sb In Si Si C H H H C H H H Si Si Si Si C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H S35
36 H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H S36
37 H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C S37
38 C C C H H H H H H H H H In-Sb(SiMe(SitBu3)2) Sb In Si Si Si Si Si Si C H H H C H H H C C C C H H H H H H H H H C C S38
39 C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C S39
40 H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H C C C C H H S40
41 H H H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H (SiiPrDis2)2In-Sb In Sb Si Si C H C H C C S41
42 H Si Si Si Si Si Si Si C C C H H H H H H H C C C H H H H H H H H Si C H H H C H H H C H H H C H H H C H H H C H H H S42
43 C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H S43
44 H H C H H H C H H H C H H H C H H H (SiiPrDis2)-In-Sb-(SiiPrDis2) Sb In Si Si C H C H C H C H Si Si Si Si Si Si Si Si C C C H S44
45 H H H H H H C C C H H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H S45
46 H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H S46
47 C H H H In-Sb(SiiPrDis2) Sb In Si Si C H C H C C H Si Si Si Si Si Si Si C C C H H H H H H H C C C H H H H H H H H S47
48 Si C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C S48
49 H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H (NHC)2In-Sb S49
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