Uses of B(OMe)3
DOI: 10.14469/hpc/11297 Metadata
Created: 2022-10-08 08:01
Last modified: 2023-03-09 13:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11294 | TS3 for C-O break IRC |
| 10.14469/hpc/11309 | TS3 for C-O break, rotamer5, G = -807.880172 |
| 10.14469/hpc/11307 | Removal of OMe from B(OMe)3 by acetic acid, TS1, G = -827.764488, IRC |
| 10.14469/hpc/11353 | TS3 C-O break, rotamer6, Def2-SVPP, G = -807.882963, DG = 24.3 |
| 10.14469/hpc/11340 | Start point 3 for C-O break, Def2-TZVPP, conformer 1, G = -808.917515 |
| 10.14469/hpc/11323 | TS3 for C-O break, rotamer5, G = -807.880172, IRC |
| 10.14469/hpc/11295 | Start point 3 for C-O break, Def2-SVPP, G = -807.915918 |
| 10.14469/hpc/11313 | TS3 for C-O break, rotamer4, G = -807.866492 |
| 10.14469/hpc/11316 | TS3 for C-O break, rotamer3, Def2-TZVPP, G = -808.877693, DG = 25.0 |
| 10.14469/hpc/11326 | Start point 3 for C-O break, G = -807.921627 |
| 10.14469/hpc/11296 | Removal of OMe from B(OMe)3 by acetic acid, G = -827.764488 |
| 10.14469/hpc/11292 | TS4 from alex for C-O break, Def2-TZVPP, G = -808.867879 |
| 10.14469/hpc/11365 | Regeneration, => Displacement of HOH by MeNH2, TS, G = -884.240285 |
| 10.14469/hpc/11315 | Removal of OMe from B(OMe)3 by acetic acid, G = -827.764488, => Displacement of MeOH by MeNH2, G = -923.494767 |
| 10.14469/hpc/11314 | TS3 for C-O break, rotamer3, G = -807.880192, IRC |
| 10.14469/hpc/11385 | TS3 for C-O break, rotamer6, Def2-SVPP, G = -807.882963, DG = 24.3 => 27.4 with Water solvating the sp2-O TS, G = -884.227490 IRC |
| 10.14469/hpc/11293 | Start point from alex for C-O break, Def2-TZVPP, G = -808.911577 |
| 10.14469/hpc/11321 | TS3 for C-O break, rotamer5, Def2-TZVPP, G= -808.877574, DG = 25.1 |
| 10.14469/hpc/11305 | Removal of H2O, catalyst regeneration step, Def2-TZVPP, G = -789.488437 |
| 10.14469/hpc/11304 | TS3 for C-O break, rotamer3, G = -807.880192 |
| 10.14469/hpc/11290 | TS3 for C-O break, G = -807.867362 |
| 10.14469/hpc/11341 | Catalytic amidation using a single-boron catalyst model for PhB(OMe)2 |
| 10.14469/hpc/11384 | TS3 for C-O break, G = -807.921627 + 1 H2O solvating carbonyl, G = -884.271089 |
| 10.14469/hpc/11366 | Regeneration, => Displacement of HOH by MeNH2, TS4, IRC |
| 10.14469/hpc/11310 | TS3 for C-O break, rotamer2, G = -807.866490 |
| 10.14469/hpc/11382 | TS3 for C-O break, rotamer6, Def2-SVPP, G = -807.882963, DG = 24.3 => + Water solvating the sp2-O TS, G = -884.227490 |
| 10.14469/hpc/11312 | Removal of H2O, catalyst regeneration step, TS5, + MeNH2 to displace water and regenerate start point G = -884.246745 |
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
| 10.14469/hpc/11364 | Removal of OMe from B(OMe)3 by acetic acid, => Displacement of MeOH by MeNH2, TS2, G = -923.491815 |
| 10.14469/hpc/11320 | Removal of H2O, catalyst regeneration step, + MeNH2 to displace water and regenerate start point, TS5, G = -884.246745, IRC |
| 10.14469/hpc/11291 | TS3 for C-O break, rotamer1, G = -807.871520 |
| 10.14469/hpc/11306 | Removal of H2O, catalyst regeneration step, Def2-SVPP, TS4, G = -788.512187, IRC |
| 10.14469/hpc/11352 | Removal of OMe from B(OMe)3 by acetic acid, TS1, Def2-TZVPP, G = -828.779670 |
| 10.14469/hpc/11303 | TS3 for C-O break, rotamer, G = -807.871520, IRC |
| 10.14469/hpc/11301 | Catalyst regeneration step, addition of acid, TS4, Def2-SVPP, G = -788.512187 |
| 10.14469/hpc/11678 | Removal of OMe from B(OMe)3 by acetic acid, TS1, G = -827.764488, IRC => Intermediate 2, G = -827.767926 |
| 10.14469/hpc/11308 | Species 4, G = -807.919250 |
| 10.14469/hpc/11367 | Uses of B(OMe)3, G = -923.491815, IRC |