Gaussian Calculations: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl
DOI: 10.14469/hpc/6783 Metadata
Created: 2020-02-19 07:59
Last modified: 2020-05-01 05:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 Calculations for species shown in the scheme, 1, 2a, 3a, 4a at the B3LYP+GD3(BJ)/6-311G(d,p)/SCRF=Toluene level.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Numbering-scheme-and-energies.cdxml | 30KB | chemical/x-cdxml | Chemdraw scheme for free energies |
| Numbering-scheme-and-energies.jpeg | 138KB | image/jpeg | Free energies, au (Hartree). |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6773 | Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6775 | 1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene, C2, G = -3210.135309, compound 1. |
| 10.14469/hpc/6772 | 1,3-di-tert-butyl-1,3,2λ2-diazasilolidine, C2, singlet, G = -793.297197, compound 2a |
| 10.14469/hpc/6889 | 1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene with GD3BJ dispersion, triplet G = -4003.428053 => C2 freq (Si-Si 3.185) G = -4003.427512. Compound 3a. |
| 10.14469/hpc/7160 | singlet, C2 symmetry G=-4003.441398 (Si-Si 2.972), compound 3 NMR OLYP Def2-TZVPP |
| 10.14469/hpc/6780 | 5,8-di-tert-butyl-1,2,3,3-tetrakis(2,4,6-triisopropylphenyl)-5,8-diaza-1,2,3,4-tetrasilaspiro[3.4]oct-1-ene, singlet, G= -4003.442168, compound 4a. |
| 10.14469/hpc/7146 | TMS olyp/6-311g(d,p) scrf=(cpcm,solvent=toluene) NMR Reference |
| 10.14469/hpc/3584 | 1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene, triplet, G= -4003.428053 DG = 8.4 kcal/mol, compound 3a. |
| 10.14469/hpc/7023 | 1',3'-di-tert-butyl-1,3,4,4-tetrakis(2,4,6-triisopropylphenyl)spiro[bicyclo[1.1.0]tetrasilane-2,2'-[1,3,2]diazasilolidine, singlet, C2 symmetry G=-4003.441398 Nstates=50 cam-b3lyp, compound 3a. |
| 10.14469/hpc/7022 | 1',3'-di-tert-butyl-1,3,4,4-tetrakis(2,4,6-triisopropylphenyl)spiro[bicyclo[1.1.0]tetrasilane-2,2'-[1,3,2]diazasilolidine, singlet G = -4003.441420, C2 symmetry, G=-4003.441398 Nstates=50 b3lyp, compound 3a. |
| 10.14469/hpc/7147 | TMS o3lyp/Def-2 TZVPP scrf=(cpcm,solvent=toluene) NMR Reference |
| 10.14469/hpc/6774 | 1',3'-di-tert-butyl-1,3,4,4-tetrakis(2,4,6-triisopropylphenyl)spiro[bicyclo[1.1.0]tetrasilane-2,2'-[1,3,2]diazasilolidine], singlet, C2 symmetry G=-4003.441398 (Si-Si 2.972), compound 3a. |
| 10.14469/hpc/7024 | singlet , C2 symmetry G=-4003.441398 Nstates=50 TPSSh, compound 3a. |
| 10.14469/hpc/6865 | 1,2,2,3-tetrakis(2,4,6-triisopropylphenyl)-2H-trisilirene with GD3BJ dispersion, singlet, NBO Wiberg 2-3 bond order = 0.5660, compound 3a. |
| 10.14469/hpc/7025 | singlet C2 symmetry G=-4003.441398 Nstates=50, wB97XD, compound 3a |
| 10.14469/hpc/3577 | 1',3'-di-tert-butyl-1,3,4,4-tetrakis(2,4,6-triisopropylphenyl)spiro[bicyclo[1.1.0]tetrasilane-2,2'-[1,3,2]diazasilolidine, with GD3BJ dispersion, singlet -4003.441420, no symmetry imposed, compound 3a. |
| 10.14469/hpc/6827 | silacyclopropene + silacarbene as dispersion complex G = -4003.427799, compounds 1 + 2a. |
| 10.14469/hpc/7145 | Compound 4a, with GD3BJ dispersion, singlet NMR OLYP/6-311G(d,p)/SCRF=toluene |
| 10.14469/hpc/7157 | Compound 4, with GD3BJ dispersion, singlet NMR OLYP Def2-TZVPP |
| 10.14469/hpc/6781 | 5,8-di-tert-butyl-1,2,3,3-tetrakis(2,4,6-triisopropylphenyl)-5,8-diaza-1,2,3,4-tetrasilaspiro[3.4]oct-1-ene. triplet, G = -4003.408692, compound 4a. |
| 10.14469/hpc/7144 | compound 3a, singlet, C2 symmetry, NMR OLYP/6-311G(d,p)/SCRF=toluene |
| 10.14469/hpc/7158 | compound 1. NMR OLYP |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H12Si3/c1-5-6(2)7(5,3)4/h1-4H3 |
| inchikey | UERBJOCUBYNSQE-UHFFFAOYSA-N |