A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.
DOI: 10.14469/hpc/1621 Metadata
Created: 2016-09-17 09:26
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 three amine cycle.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Figure18.cdxml | 51KB | chemical/x-cdxml | Figure 18. 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/1254 | TI1, -720.508228 (11.2) 10.14469/hpc/1254, 10.14469/ch/195324 |
| 10.14469/hpc/1096 | TS1 -720.505509 (12.9) 10.14469/hpc/1096, 10.14469/ch/195262 |
| 10.14469/hpc/1266 | TI2, -720.519825 (3.9) 10.14469/hpc/1266 |
| 10.14469/hpc/1251 | TS2, -720.493647 (20.3) 10.14469/hpc/1251, 10.14469/ch/195326, IRC 10.14469/ch/195256 |
| 10.14469/hpc/1255 | TI3, -720.493733 (20.3) 10.14469/hpc/1255, 10.14469/ch/195322 |
| 10.14469/hpc/1256 | TS3, PT -720.492459 (21.1) 10.14469/hpc/1256, IRC 10.14469/hpc/1059 |
| 10.14469/hpc/1295 | TI4, -720.514437 (7.3) 10.14469/hpc/1295, 10.14469/ch/195330 |
| 10.14469/hpc/1310 | Products -720.565727 (-24.8) 10.14469/hpc/1310, 10.14469/ch/195336 |
| 10.14469/hpc/1529 | Product of 1st cycle -797.021324 (0.0) 10.14469/hpc/1529 |
| 10.14469/hpc/1601 | Reactant 2nd cycle -796.998813 (+14.1) 10.14469/hpc/1601 |
| 10.14469/hpc/1311 | Separated reactants -949.965692 (-24.4) 10.14469/hpc/1311. 10.14469/ch/195333 |
| 10.14469/hpc/1296 | Reactant, -949.926855 (0.0) 10.14469/hpc/1296, 10.14469/ch/195332 |
| 10.14469/hpc/1265 | Reactant -720.526059 (0.0) 10.14469/hpc/1265 |
| 10.14469/hpc/1059 | TS3, PT -720.492459 (21.1) 10.14469/hpc/1256, IRC 10.14469/hpc/1059 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/ch/195256 | Three amine cycle, TS2, IRC |
| References | 10.14469/ch/195262 | Three amine cycle, TS1 |
| References | 10.14469/ch/195322 | Three amine cycle, product of TS2 |
| References | 10.14469/ch/195324 | Three amine cycle, first intermediate |
| References | 10.14469/ch/195326 | Three amine cycle, TS2 |
| References | 10.14469/ch/195330 | Three amine cycle, Product of TS3 |
| References | 10.14469/ch/195332 | Three amine cycle, reactants |
| References | 10.14469/ch/195333 | Three amine cycle, separated reactants |
| References | 10.14469/ch/195336 | Three amine cycle, final products |
Subject Keywords
| Keyword | Value |
|---|---|
| inchikey | PMPVIKIVABFJJI-UHFFFAOYSA-N |