Catalytic amidation using a single-boron catalyst model for PhB(OMe)2
DOI: 10.14469/hpc/11341 Metadata
Created: 2022-10-09 12:10
Last modified: 2022-10-13 15:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11297 | Uses of B(OMe)3 |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11354 | Ph(OMe)2 single boron cycle, TS for C-O cleavage, formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-SVPP, G = -1307.393159 iso => G = -1307.394424 DG = 29.7 |
| 10.14469/hpc/11368 | Ph(OMe)2 single boron cycle, TS for C-O cleavage, formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-TZVPP, G = -1308.921198, DG =29.3 |
| 10.14469/hpc/11355 | Ph(OMe)2 single boron cycle, reactant formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-SVPP, G = -1307.441738 |
| 10.14469/hpc/11381 | Start point from alex for C-O break, Def2-TSPP, conformer 1, B-Ph instead of B-OMe, G = -924.298841 |
| 10.14469/hpc/11356 | Ph(OMe)2 single boron cycle, reactant formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-TZVPP, G = -1308.968350 |
| 10.14469/hpc/11371 | Ph(OMe)2 single boron cycle, TS for C-O cleavage, formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-SVPP, G = -1307.393159 iso => G = -1307.394424 DG = 29.7 IRC |
| 10.14469/hpc/11387 | TS4 from alex for C-O break, rotamer6, Def2-SVPP, B-Ph instead of B-OMe, G = -924.250072, DG = 30.6 |
| 10.14469/hpc/11431 | TS4 from alex for C-O break, rotamer6, Def2-SVPP, 2,6-diipr-B-Ph instead of B-OMe, G = -1159.822229, DG = 14.9 |
| 10.14469/hpc/11342 | Ph(OMe)2 single boron cycle, TS for C-O cleavage, formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-SVPP, G = -1307.393159 |