proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, water attack on carbonyl imine, => liberation of hydroxylamine, 3H2O, G = -1286.189370, DG = -1.5
DOI: 10.14469/hpc/11278 Metadata
Created: 2022-10-06 14:06
Last modified: 2022-10-06 17:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14-2-3-4-5-3-5-6-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-2-3-4-5-3-5-6-3.log | 890KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-14.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11269 | Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1286.189370 |
| inchi | InChI=1S/C7H5F3N2O3.2CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11,13H;2*1H2;2*1H2 |
| inchi | InChI=1S/C8H6F3N2O4.CH2O.H3O.H2O/c9-8(10,11)5-1-6(12-17-4-14)3-7(2-5)13(15)16;1-2;;/h1-3,12H,4H2;1H2;1H3;1H2 |
| inchi | InChI=1S/C7H5F3N2O3.2CH2O.2H2O/c8-7(9,10)4-1-5(11-13)3-6(2-4)12(14)15;2*1-2;;/h1-3,11,13H;2*1H2;2*1H2 |
| inchikey | ALTZOAHQGKLCPE-UHFFFAOYSA-N |
| inchikey | STPQGCOSVSJFML-UHFFFAOYSA-N |