boronic new, C...N formation Sheppards proposal C...N, product after PT to O to form amide
DOI: 10.14469/hpc/1092 Metadata
Created: 2016-07-25 06:29
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 | 537KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3H11BN2.C3H7NO.C2H8BNO/c1-4(5-2)6-3;2*1-3(5)4-2/h5-6H,1-3H3;1-2H3,(H,4,5);4-5H,1-2H3 |
| inchikey | QAQYNXLRQGNRAJ-UHFFFAOYSA-N |