Amidation
DOI: 10.14469/hpc/10353 Metadata
Created: 2022-04-12 12:58
Last modified: 2022-12-05 07:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11451 | BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, wB97XD, GS extra acid and two amine removed, C2-symmetry, G = -1681.606199 => -1585.781032 + -95.831441 = -1,681.612473 |
| 10.14469/hpc/11454 | o-Cl-benzoic acid dimer, C2h wB97XD/Def2-TZVPP, G = -1760.772691 |
| 10.14469/hpc/11455 | 1628 => BOB cycle, 2,6-di-OH-Ph-B and benzoic acid, TS4, wB97XD new position for acid G = -2341.969173 |
| 10.14469/hpc/11695 | o-Cl-Phenylmethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -906.622165 |
| 10.14469/hpc/11369 | 1657 => BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@b3lyp+GD3+BJ, extra acid and amine removed freq |
| 10.14469/hpc/11701 | H2S, B3LYP+GD3+BJ/Def2-SVPP, |
| 10.14469/hpc/11981 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11975 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11984 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11973 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11370 | 1605 => BOB cycle, 2,6-di-Me-Ph-B and benzoic acid, TS4 @b3lyp+GD3BJ, new position for acid, G = -2199.145186 |
| 10.14469/hpc/11452 | BOB cycle, 2,6-H-Ph-B and benzoic acid, GS@wB97XD, extra acid and two amine removed, C2-symmetry, |
| 10.14469/hpc/11961 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11969 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11974 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11967 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11378 | BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, GS@wB97XD, extra acid and two amines removed, C2 symmetry, G = -2347.848392 |
| 10.14469/hpc/11386 | BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GD3BJ, with amine separate C2 symmetry -1429.248373 + -95.87154 = -1,525.119913 |
| 10.14469/hpc/11411 | 10.14469/hpc/10527 => two amine + acid as their own supercluster, G = -612.691509 |
| 10.14469/hpc/11453 | TS4 for C-O break, rotamer6, Def2-SVPP, B-Ph instead of B-OMe, o-Cl-benzoic instead of acetic acid, G =-2226.344159, DG = 35.0 |
| 10.14469/hpc/11715 | Start point 3 for C-O break, alt- B-2,6-diipr-Ph, Benzoic acid/benzylamine, G = -1773.828284 |
| 10.14469/hpc/11357 | 1574 => BOB cycle, 2,6-OH-Ph-B and benzoic acid, GS@wB97XD, extra acid and amine removed, G = -1825.397953 |
| 10.14469/hpc/11379 | BOB cycle, o-H-Ph-B and benzoic acid, GS@wB97XD removed from MeNH2, G = 30.6 |
| 10.14469/hpc/11412 | 1657 => BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@b3lyp+GD3+BJ, extra acid and two amines removed, G = -1900.929615 |
| 10.14469/hpc/11752 | Dimethoxyl-2,6-di-OH-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G =-636.717911 |
| 10.14469/hpc/11773 | TS3 using tris(fluoro-t-butyl)borate, B3LYP+GD+BJ/Def2=SVPP, G = -3442.584902 |
| 10.14469/hpc/11351 | BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GDsBJ, with amine separate G -1429.248711 + -95.871542 = -1,525.120253 , (-1525.112929 original) DG = 4.6 |
| 10.14469/hpc/11383 | 1657 => BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, GS@wB97XD, extra acid and two amines removed, C2 symmetry, G = -1900.097261 |
| 10.14469/hpc/11413 | 10.14469/hpc/10527 => acid on its own = ½ dimer G = -420.950855 |
| 10.14469/hpc/11415 | 10.14469/hpc/10527 => two amine + acid as their own supercluster, wB97XD/Def2-TZVPP, G= -612.431622 |
| 10.14469/hpc/11449 | 1574 => BOB cycle, 2,6-OH-Ph-B and benzoic acid, GS@wB97XD, extra acid and two amine removed, C2-symmetry, G = -1825.397953 => -1729.570842 |
| 10.14469/hpc/10424 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, TS for PT saddle=4 G = -1984.428923 |
| 10.14469/hpc/10527 | BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GDsBJ, G = -2041.931468 |
| 10.14469/hpc/11717 | Dimethoxyl-2,6-iPr-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -721.957232 |
| 10.14469/hpc/11414 | 10.14469/hpc/10527 => acid on its own (not dimer), G = -420.948614 |
| 10.14469/hpc/11424 | 10.14469/hpc/10527 => acid on its own = ½ dimer, wB97XD, G = -420.772982 |
| 10.14469/hpc/11432 | Start point from alex for C-O break, Def2-TSPP, conformer 1, B-2,6-diipr-Ph instead of B-OMe NMe rotamer, G = -1159.845894 |
| 10.14469/hpc/10550 | BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, TS4, wB97XD, G =-3879.485971 |
| 10.14469/hpc/11718 | 2,6-iPr-Phenylmethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -682.703257 |
| 10.14469/hpc/10361 | RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, dibutylether , OHN = 1.4913/1.0827 ==> 1.37774/1.13017 |
| 10.14469/hpc/10364 | RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, carbon disulfide, OHN 1.0192/1.6322 |
| 10.14469/hpc/10374 | MEPHPY01 LC-wHPBE, Def2-TZVPP, two sym, two asym, 2-ve frequencies |
| 10.14469/hpc/10380 | RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, chloroform , TS |
| 10.14469/hpc/10388 | BF3.OEt2 in pyridine. B3LYP+D3BJ/aug-cc-pvdz, B Isotropic = 107.8842 |
| 10.14469/hpc/11971 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11963 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11968 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11433 | 0.14469/hpc/10527 => acid on its own (not dimer), wB97XD, G = -420.771695 |
| 10.14469/hpc/11450 | Start point from alex for C-O break, Def2-TSPP, conformer 1, B-Ph instead of B-OMe, o-Cl-benzoic acid instead of acetic, G = -2226.399995 |
| 10.14469/hpc/11976 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11977 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11962 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11970 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11966 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11980 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11965 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11972 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |
| 10.14469/hpc/11979 | Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450 |