Molecular tailoring: a possible synthetic route to hexasilabenzene
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1 SUPPORTING INFORMATION Molecular tailoring: a possible synthetic route to hexasilabenzene Zsolt Benedek, Tibor Szilvási and Tamás Veszprémi* Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics (BUTE), Szent Gellért tér 4, 1521 Budapest, Hungary *Corresponding author. Tveszpremi@mail.bme.hu To confirm the reliability of the chosen B97-D functional and estimate the error bar, we have carried out a benchmark study on hydrogen substituted tetrapersila compounds (A3-A6). CCSD(T)/cc-pVTZ, RI-B97-D/cc-pVTZ, B3LYP/cc-pVTZ and M06-2X/cc-pVTZ energies (E, in Hartree) were computed at RI-B97-D/6-31G* optimized geometries (Table S1). Since our main conclusions are drawn from the relative stability of optimized structures on a PES, Table S1 contains the relative energies ( E, in kj/mol) compared to A6, respectively, for all computed energy results. The relative difference compared to CCSD(T)/cc-pVTZ results are also shown ( E) in Table S1 in kj/mol ( E= E CCSD(T) - E DFT ). As one can see in Table S1, E clearly indicates that the relative error is reasonable for RI- B97-D method (RMS = 10 kj/mol) similar to that of the most popular B3LYP and M06-2X DFT methods (RMS are 13 and 14 kj/mol, respectively). The error bar is estimated by that about ±15 kj/mol for this small molecules. For large molecules with real substituent, the error bar is obviously greater, which is expected to be about ±30 kj/mol. Since our main results are based on the elimination of unwanted minima protecting only one, error bars have negligible role in this study.
2 Table S1. CCSD(T)/cc-pVTZ, RI-B97-D/cc-pVTZ, B3LYP/cc-pVTZ and M06-2X/cc-pVTZ energies (E, in Hartree) were computed at RI-B97-D/6-31G* optimized geometries. Relative energies are given ( E, in kj/mol) compared to A6, respectively, for all computed energy results. The relative difference compared to CCSD(T)/cc-pVTZ results are also shown ( E, in kj/mol) ( E= E CCSD(T) - E DFT ). CCSD(T)/cc-pVTZ //RI-B97D/6-31G* RI-B97-D/cc-pVTZ //RI-B97D/6-31G* B3LYP/cc-pVTZ //RI-B97D/6-31G* M06-2X/cc-pVTZ //RI-B97D/6-31G* A3 A4 A5 A6 E (Hartree) E (kj/mol) E (Hartree) E (kj/mol) E (kj/mol) E (Hartree) E (kj/mol) E (kj/mol) E (Hartree) E (kj/mol) E (kj/mol) RMS = 10 kj/mol RMS = 13 kj/mol RMS = 14 kj/mol Table S2. B97-D/6-31G* energies (Hartree) Substituent s R Si 2 R 2 Si 4 R 4 Si 6 R TS TS A B C D R Si 6 R 6 Si 8 R TS 9 9-TS A B C D
3 Table S3. B97D/cc-pVTZ//B97D/6-31G* energies (Hartree) Substituents R Si 2 R 2 Si 4 R 4 Si 6 R TS TS A B C D R Si 6 R 6 Si 8 R TS 9 9-TS A B C D Table S4. B97-D/cc-pVTZ(PCM=THF)//B97D/6-31G* energies (Hartree) Substituents R Si 2 R 2 Si 4 R 4 Si 6 R TS TS A -580, , , , , , , B -1041, , , , , , ,1785 C -1965, , , , , , D -2280, , , R Si 6 R 6 Si 8 R TS 9 9-TS A -1740, , , , , , , , , B -3126, , , , , , , , , C , D
4 Table S5. Thermal corrections to Gibbs free energy at B97-D/6-31G* level (Hartree) Substituents R Si 2 R 2 Si 4 R 4 Si 6 R TS TS A B C D R Si 6 R 6 Si 8 R TS 9 9-TS A B C D We have calculated all investigated reactions using Polarizable Continuum Model (PCM) solvation model. One can easily compare the results obtained with solvation model or in gas phase (Table S5 and S6). The use of the solvation model causes only a ~10 kj/mol shift in the energies. Considering the several hundreds kj/mol energy gain during the reactions, the solvation effect has negligible role in this study and do not change any conclusions that we have drawn. Table S6. Gibbs free energy of the formation of different silicon compounds from disilyne in gas phase in kj/mol. Substituents Gibbs free energy of formation R Si 2 R 2 Si 4 R 4 Si 6 R TS TS A B C D R Si 6 R 6 Si 8 R TS 9 9-TS A B C D Table S7. Gibbs free energy of the formation of different silicon compounds from disilyne in THF in kj/mol. Substituents Gibbs free energy of formation R Si 2 R 2 Si 4 R 4 Si 6 R TS TS A
5 B C D R Si 6 R 6 Si 8 R TS 9 9-TS A B C D Optimized geometries at B97-D/6-31G* level (coordinates given in Angstroms): A1 Si Si H H A3 Si Si Si Si H H H H A4 Si Si Si Si H H H H A5 Si Si Si Si H H
6 H H A6 Si Si Si Si H H H H A7 Si Si Si Si Si Si H H H H H H A8 Si Si Si Si Si Si H H H H H H A7-TS Si Si Si Si Si Si H
7 H H H H H A8-TS Si Si Si Si Si Si H H H H H H A9 Si Si Si Si Si Si H H H H H H A9-TS Si Si Si Si Si Si H H H H H H A10
8 Si Si Si Si Si Si H H H H H H A11 H Si Si H Si H Si H Si H Si H A12 Si Si Si Si Si Si H H H H H H A13 Si Si Si Si Si Si Si
9 Si H H H H H H H H A14 Si Si Si Si Si Si Si Si H H H H H H H H B1 C C C C C C Si Si C C C C C C H H H H H H
10 H H H H B3 C C C C C C Si Si C C C C C C Si Si 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
11 H H H H H B4 C C C C C C Si Si C C C C C C Si Si 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
12 H H H H H H B5 C C C C C C Si Si C C C C C C Si Si 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
13 H H H H H H H B6 Si Si Si Si C C C C C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H C C
14 C C C H H H H H B7 C C C C C C Si Si C C C C C C Si Si Si C C C C C C C C C C C C Si C C C C C C C C C
15 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 B8 Si Si Si Si Si Si C C C C C C C C
16 C C C H H H H H C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H C
17 C C C C H H H H H B7-TS C C C C C C Si Si C C C C C C Si Si C C C C C C Si C C C C C C C C C C C C Si C C
18 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 B8-TS C C C C C C Si Si C C C C C
19 C Si C C C C C C Si C C C C C C Si C C C C C C Si 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
20 H H H H H H H H H H B9 C C C C C C Si Si C C C C C C Si C C C C C C Si Si C C C C C C C C C C C C Si C
21 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 B9-TS C C C C C C Si Si C C C C
22 C C Si C C C C C C Si C C C C C C Si C C C C C C Si 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
23 H H H H H H H H H H H B10 Si Si Si Si Si Si C C C C C C C C C C C H H H H H C C C C C H H H H H C C C C
24 C H H H H H C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H B11 Si Si Si Si Si Si C C C C C
25 C C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H C C C C C H H H
26 H H C C C C C H H H H H B12 Si Si Si Si Si Si C C C C C C C C C C C H H H H H C C C C C H H H H H C C C
27 C C H H H H H C C C C C H H H H H C C C C C H H H H H C C C C C H H H H H B13 C C C C C C Si Si C C
28 C C C C Si Si Si Si Si C C C C C C C C C C C C Si 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
29 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 H H H H H H B14 C C C C C C Si Si C C
30 C C C C Si C C C C C C Si C C C C C C Si C C C C C C Si C C C C C C Si C C C C C C Si C C C C C C H H H
31 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 H H H H H H C1 C C C C C C C C C C
32 C C Si Si 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
33 H H H H H C2 C C C C C C C C C C C C Si Si C C C C C C C C C C C C C C C C C C C C C C C C Si C C C
34 C C C C C C C C C C C C C C C Si 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
35 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 H H H H H H C2-TS C C C C C C C C C C
36 C C Si Si C C C C C C C C C C C C C C C C C C C C C C C C Si C C C C C C C C C C C C C C C C C C Si C
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