A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.
DOI: 10.14469/hpc/3436 Metadata
Created: 2017-12-13 09:57
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 one amine cycle using the D3BJ dispersion correction
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Cycle1-BJ.cdx | 34KB | chemical/x-cdx | Mechanistic scheme |
| Cycle1-BJ.cdxml | 69KB | chemical/x-cdxml | Mechanistic scheme |
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/3419 | TS2 PT -987.141498 (+21.4) 10.14469/hpc/3419 |
| 10.14469/hpc/3418 | TI1 -987.152352(+14.6) 10.14469/hpc/3418 D3BJ |
| 10.14469/hpc/3417 | TS1 C-N stretch B-O-B bridge, 1 amine cycle TS -987.150577 (+15.7) D3BJ |
| 10.14469/hpc/3428 | TS4, C-O cleavage -987.138094 (+23.5) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 G3BJ |
| 10.14469/hpc/3416 | Reactant 1st cycle -987.175590 (0.0) 10.14469/hpc/3416 D3BJ |
| 10.14469/hpc/3434 | Dimer + 3H2O --1216.555563 (+7.9) 10.14469/hpc/1904 G3BJ |
| 10.14469/hpc/3433 | Separate reactants -1216.568101 (0.0) 10.14469/hpc/3433 G3BJ |
| 10.14469/hpc/3440 | Reactant 2nd cycle + H2O --1083.046160 (-5.4) 10.14469/hpc/3440 D3BJ |
| 10.14469/hpc/3421 | TS3 -987.145165 (+19.1) 10.14469/hpc/1905 IRC 10.14469/hpc/1907 D3BJ |
| 10.14469/hpc/3427 | Product -987.175388 (+0.3) 10.14469/hpc/3427 G3BJ |
| 10.14469/hpc/3439 | TI3 -987.152563 (+14.6) 10.14469/hpc/3439 S3BJ |
| 10.14469/hpc/3435 | Product + MeNH2 -1083.037634 (0.0) 10.14469/hpc/3435 G3BJ |
| 10.14469/hpc/3420 | TI2 -987.149201 (+16.6) 10.14469/hpc/3420 D3BJ |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/1854 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle.D3 Dispersion |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/CH5BO2.CH4/c1-2(3)4;/h3-4H,1H3;1H4 |
| inchikey | OMKRQGLBUMYUCJ-UHFFFAOYSA-N |