Kinetic Isotope effects for catalytic amidation using boronate catalysts.
DOI: 10.14469/hpc/10436 Metadata
Created: 2022-05-09 12:23
Last modified: 2022-05-27 06:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10514 | BOB cycle, o-Cl-Ph-B and phenylbenzoic acid, Reactant@wB97XD, G = -2960.292914 |
| 10.14469/hpc/10519 | BOB cycle, o-Cl-Ph-B and phenylbenzoic acid, TS4 @wB97XD, G = -2960.257838 DG = 22.0 |
| 10.14469/hpc/10520 | BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, wB97XD, GS G =-3879.520326 |
| 10.14469/hpc/10528 | BOB cycle, o-H-Ph-B and benzoic acid, TS4, G = -2041.899957 DG =19.8 |
| 10.14469/hpc/10518 | BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, wB97XD, GS G = -3879.520332 |
| 10.14469/hpc/10492 | BOB, B-Me, Reactant, @wB97XD, G = -1082.615054 |
| 10.14469/hpc/10465 | Calibration: Decarboxylation of 3-Carboxybenzisoxazole and 5-nitro,3-carboxybenzisoxazole |
| 10.14469/hpc/10502 | BOB cycle, o-Cl-Ph-B and benzoic acid, Reactant@ B3LYP+GD3BJ, G = -2961.215547 |
| 10.14469/hpc/10509 | BOB, B-Me, @wB97XD TS4, G = -1082.583503(-1082.615054) ΔG = 19.8 kcal/mol |
| 10.14469/hpc/10499 | BOB cycle, B-Ph and acetic acid, TS4 @ wB97XD, G =-1465.958400 (-1465.981773), ΔG = 14.7 kcal/mol |
| 10.14469/hpc/10437 | BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @ B3LYP+GD3BJ, G =-2961.183699 ( -2961.215547), ΔG = 20.0 kcal/mol |
| 10.14469/hpc/10498 | BOB cycle, B-Ph and acetic acid, Reactant @ wB97XD, G = -1465.981773 |