Carboxylic first cycle, dimer + amine => TI => amide TS epimer + acetic acid assisted PT, TI + acetic acid after PT, C-O cleavage reactant TI
DOI: 10.14469/hpc/1900 Metadata
Created: 2016-11-12 16:50
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3179 | A mechanistic insight into the boron-catalysed direct amidation reaction. Supplemental Computational data for one amine cycle. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchikey | CCKNRHAPMYOTPQ-FJXQXJEOSA-N |