Nitroaryls- A less-toxic alternative to ozonolysis: modelling the final step to form carbonyls.
DOI: 10.14469/hpc/11269 Metadata
Created: 2022-10-06 07:18
Last modified: 2022-10-08 20:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11263 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O, water attack on carbonyl imine, G = -1209.729083, DG = 13.7 |
| 10.14469/hpc/11277 | proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 3H2O solvation on O,N iso, G = -1286.187052 |
| 10.14469/hpc/11258 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, TS Def2-TZVPP guess(mix) G =-1056.835304, DG = 27.5 |
| 10.14469/hpc/11270 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, 2H2O, water attack on carbonyl imine, => liberation of hydroxylamine, G = -1209.736386, DG = 9.2 |
| 10.14469/hpc/11288 | proxyozone cycloreversion, TS3, N-Ar, m-CF3, m-NO2, Def2-TZVPP final product, G = -1286.219624 |
| 10.14469/hpc/11317 | proxyozone cycloreversion, TS, N-Ar,p-CN, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -836.770374, DG = 22.1 |
| 10.14469/hpc/11275 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, TS Def2-TZVPP guess(mix) G =-1056.835304 IRC reverse |
| 10.14469/hpc/11278 | 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 |
| 10.14469/hpc/11267 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 3H2O, water attack on carbonyl imine, G = -1286.167044, DG = 12.6 |
| 10.14469/hpc/11281 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.150158 DG = 23.2 |
| 10.14469/hpc/11284 | proxyozone nitrene extrusion saddle=2, G = -1056.761272 |
| 10.14469/hpc/11289 | TS3, N-Ar, m-CF3, m-NO2, Def2-TZVPP, 3H2O, IRC reverse |
| 10.14469/hpc/11261 | proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O solvation on O,N, G = -1209.750980 |
| 10.14469/hpc/11262 | proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O solvation on O,N iso, G = -1209.750972 |
| 10.14469/hpc/11254 | proxyozone nitrene extrusion saddle=2, G = -323.435376, DG = 43.5 |
| 10.14469/hpc/11276 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, TS1, Def2-TZVPP guess(mix) G =-1056.835304 IRC forward |
| 10.14469/hpc/11286 | TS3, N-Ar, m-CF3, m-NO2, Def2-TZVPP, 32O, IRC forward |
| 10.14469/hpc/11280 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 2H2O solvating oxygen, G = -1209.711877 DG = 24.5 |
| 10.14469/hpc/11322 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.150158 IRC reverse |
| 10.14469/hpc/11260 | proxyozone cycloreversion, N-Ar, m-CF3, m-NO2, GS, G = -1056.879072 |
| 10.14469/hpc/11255 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, TS Def2-TZVPP G = -1056.831197 DG = 30.0 |
| 10.14469/hpc/11287 | proxyozone nitrene extrusion saddle=2, guess(mix), G = -1056.761794 |
| 10.14469/hpc/11302 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.150158 IRC forward |
| 10.14469/hpc/11311 | proxyozone cycloreversion, GS, N-Ar, p-CN, Def2-TZVPP, => 3H2O solvation on O,N iso, G = -836.805644 |