Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -800.460865 DG = 27.0 kcal/mol
DOI: 10.14469/hpc/10844 Metadata
Created: 2022-08-11 15:31
Last modified: 2022-08-12 06:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trimer.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trimer.log | 603KB | chemical/x-gaussian-log | Gaussian log file |
| trimer.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| oxetane+2formic_IRC.log | 2MB | chemical/x-gaussian-log | IRC |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10820 | Unexpected Isomerization of Oxetane-Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -800.460865 |
| inchi | InChI=1S/C7H12O7/c1-6-2-7(8)14-17-13-5-12-16-11-4-10-15-9-3-6/h4-6H,1-3H2/t6-/m0/s1 |
| inchi | InChI=1S/C5H8O3.2CH2O2/c1-4(3-6)2-5(7)8;2*2-1-3/h4,6H,1-3H2;2*1H,(H,2,3)/t4-;;/m0../s1 |
| inchi | InChI=1S/C5H8O3.2CH2O2/c6-5(7)1-4-2-8-3-4;2*2-1-3/h4H,1-3H2,(H,6,7);2*1H,(H,2,3) |
| inchi | InChI=1S/C5H8O3.2CH2O2/c1-4(3-6)2-5(7)8;2*2-1-3/h4,6H,1-3H2;2*1H,(H,2,3)/t4-;;/m0../s1 |
| inchikey | UMXXPBDVYRSXHI-UHFFFAOYSA-N |
| inchikey | IMQQZHMDSACWDZ-LURJTMIESA-N |
| inchikey | SLGGLTLGROHIKV-FHNDMYTFSA-N |