Trifluoromethyl substituted Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -1137.555335 DG = 39.6
DOI: 10.14469/hpc/10859 Metadata
Created: 2022-08-14 06:34
Last modified: 2022-08-14 09:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trimer-12.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trimer-12.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| trimer.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10820 | Unexpected Isomerization of Oxetane-Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1137.555335 |
| inchi | InChI=1S/C6H7F3O3.2CH2O2/c7-6(8,9)2-4(3-10)1-5(11)12;2*2-1-3/h2,4,10H,1,3H2;2*1H,(H,2,3)/t4-;;/m1../s1 |
| inchikey | LNWFASZAVPBSAY-RZFWHQLPSA-N |