A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle.
DOI: 10.14469/hpc/1758 Metadata
Created: 2016-10-10 07:10
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Computational data for catalytic cycles for amidation of a carboxylic acid using boron catalysts obtained using the Gaussian09, rev D.01 and E.01. The four amine cycle.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Figure19.cdxml | 40KB | chemical/x-cdxml | Figure 19. Chemdraw file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2658 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/479 | Reactants -739.898213 (0.0) 10.14469/hpc/479 |
| 10.14469/hpc/478 | TI1, -739.884092 (8.9) 10.14469/hpc/478 |
| 10.14469/hpc/471 | -739.857772 (25.4) 10.14469/hpc/471, IRC 10.14469/hpc/477 |
| 10.14469/hpc/1061 | TI2, -739.863764 (21.6) 10.14469/hpc/1061 |
| 10.14469/hpc/1145 | Product, -739.949863 (-32.4) 10.14469/hpc/1145, 10.14469/ch/195288 |
| 10.14469/hpc/1766 | Product, 1st cycle -816.409176 (0.0) 10.14469/hpc/1766 |
| 10.14469/hpc/1768 | Reactants 2nd cycle -816.369511 (+24.9) 10.14469/hpc/1768 |
| 10.14469/hpc/1760 | Separated reactants -1045.830914 (-37.9) 10.14469/hpc/1760 |
| 10.14469/hpc/1765 | Reactants (0.0) -1045.770508 10.14469/hpc/1765 |
| 10.14469/hpc/477 | -739.857772 (25.4) 10.14469/hpc/471, IRC 10.14469/hpc/477 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195288 | Four amine cycle, Products. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchikey | PMPVIKIVABFJJI-UHFFFAOYSA-N |