A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge.
DOI: 10.14469/hpc/3503 Metadata
Created: 2017-12-24 13:20
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculated free energies for mechanistic cycle.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cycle 5-Ph.cdx | 32KB | chemical/x-cdx | Mechanistic scheme, Chemdraw |
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/3499 | TI1, -1390.053708 (0.0) 10.14469/hpc/3499 Ph substituents |
| 10.14469/hpc/3500 | Reactant 1st cycle -1390.046904 (0.0) 10.14469/hpc/3500, Ph |
| 10.14469/hpc/3579 | Reactant 2nd cycle + H2O -1485.912349 (-5.5) 10.14469/hpc/3579, Ph |
| 10.14469/hpc/3569 | Reactant + 4H2O, -1695.892076 (+27.1) 10.14469/hpc/3569, Ph |
| 10.14469/hpc/3580 | TS1 PT -1390.032307 (+13.4) 10.14469/hpc/3580 Ph |
| 10.14469/hpc/3558 | TS2 C-O cleavage, -1390.017226 (+22.9) 10.14469/hpc/3558 Ph |
| 10.14469/hpc/3564 | TI2, -1390.023362 (+19.0) 10.14469/hpc/3564, Ph |
| 10.14469/hpc/3565 | Product, -1390.053297 (-0.3) 10.14469/hpc/3565, Ph |
| 10.14469/hpc/3548 | Separate reactants -1695.935323 (0.0) 10.14469/hpc/3548 Ph |
| 10.14469/hpc/3568 | Product + MeNH2 -1485.903608 (0.0) 10.14469/hpc/3568, Ph |