Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'
DOI: 10.14469/hpc/11700 Metadata
Created: 2022-11-03 16:00
Last modified: 2022-12-05 07:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Small molecule collection
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11297 | Uses of B(OMe)3 |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11688 | TS3 C-O break, rotamer6, Def2-SVPP, using B-Ph, benzylamine and benzoic acid, G = -1538.223218 |
| 10.14469/hpc/11703 | TS3 C-O break, Def2-SVPP, using B-Ph, benzylamine and benzoic acid, G = -1538.223780 |
| 10.14469/hpc/11675 | Water, B3LYP+GD3+BJ/Def2-SVPP, G = -76.344273 |
| 10.14469/hpc/11699 | Species 3, B3LYP+GD3+BJ/Def2-SVPP, G = -1453.746499 |
| 10.14469/hpc/11731 | TS3 C-O break, Def2-SVPP, using B-2,6-OH-Ph, benzylamine and benzoic acid, G = -1688.559831, DG = 31.9 |
| 10.14469/hpc/11766 | Int 4 in Two-B mechanism, analogous to the single-B mechanism, G = -2368.330323 |
| 10.14469/hpc/11775 | TS3 C-O break, Def2-SVPP, using B-p-NMe2-Ph, benzylamine and benzoic acid, G = -1672.033577 DG = 35.8 |
| 10.14469/hpc/11875 | Int 4 in Two-p-CN-Ph-B mechanism, analogous to the single-B mechanism, G = -1633.739565 |
| 10.14469/hpc/11885 | Benzoic acid + benzylamine as complex supermolecule, B3LYP+GD3+BJ/Def2-SVPP, DCM, G = -747.031721 |
| 10.14469/hpc/11698 | Thiomethanol, B3LYP+GD3+BJ/Def2-SVPP, G = -438.536405 |
| 10.14469/hpc/11702 | Start point 3 for C-O break, alt- B-o-Cl-Ph, Benzoic acid/benzylamine, G = -1997.759884 => rotamer G = -1997.758097 |
| 10.14469/hpc/11704 | TS3 C-O break, Def2-SVPP, using B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 |
| 10.14469/hpc/11706 | TS3 C-O break, Def2-SVPP, using B-Ph, benzylamine and benzoic acid, rotamer G = -1538.22378 ==> -1538.223791 |
| 10.14469/hpc/11689 | N-Benzylbenzamide+benzoic acid complex, B3LYP+GD3+BJ/Def2-SVPP, G = -1091.133606 |
| 10.14469/hpc/11669 | Acetic acid as dimer B3LYP+GD3+BJ/Dev2-svpp G = -457.773537 |
| 10.14469/hpc/11756 | BOB cycle, o-Cl-Ph-B and benzoic acid, GS@wB97XD, Def2-SVPP, start point for TS, G = -1926.721995 |
| 10.14469/hpc/11774 | Start point 3 for C-O break, B-p-NMe2-Ph, Benzoic acid/benzylamine, Def-SVPP, G = -1672.090624 |
| 10.14469/hpc/11770 | TS3 C-O break, Def2-SVPP, using B-p-CN-Ph, benzylamine and benzoic acid, G = -1630.411959 DG = 36.3 |
| 10.14469/hpc/11779 | Dimethoxyl-o-Cl-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -945.875865 rotamer => -945.875859 |
| 10.14469/hpc/11869 | TS5, (MeO)3B, two boron, G = -1637.030804 |
| 10.14469/hpc/11872 | TS5, (MeO)3B, two boron, G = -1637.030804 => Rotamer -1637.029622 |
| 10.14469/hpc/11879 | TS4, p-NMe2-Ph-B, G = -2137.392910 |
| 10.14469/hpc/11894 | Two amine, one boron TS, Cl rotamer, G = -2324.291290 (without methanol) |
| 10.14469/hpc/11900 | 8: o-Cl-Ph-B two boron, + benzylamine on B, G = -2368.327058 => chlorine rotamers => -2368.336165 = -3,462.148423 |
| 10.14469/hpc/11902 | TI7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, G = -3115.349544 => -3115.355167 (E=-3116.01409252) |
| 10.14469/hpc/11908 | Two amine, one boron TS, Cl rotamer, + methanol to match previous -2439.890329 ==> -2439.895133 |
| 10.14469/hpc/11891 | acetic acid , CCSD(T)/Def2-SVPP, DCM, G = -228.244771, Sum G = -362.780261 (Supermolecule -362.785916, DG = -3.5) |
| 10.14469/hpc/11690 | Start point 3 for C-O break, alt- B-Ph, Benzoic acid/benzylamine, G = -1538.274613 |
| 10.14469/hpc/11671 | Trimethylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -370.018867 |
| 10.14469/hpc/11705 | TS3 C-O break, Def2-SVPP, using B-o-Cl-Ph, benzylamine and benzoic acid, G = -1997.712553 |
| 10.14469/hpc/11692 | Start point 3 for C-O break, B-Ph, Benzoic acid/benzylamine, G = -1538.272346 |
| 10.14469/hpc/11673 | N-Methylacetamine+acetic acid complex, B3LYP+GD3+BJ/Def2-SVPP G = -477.162229 |
| 10.14469/hpc/11751 | Start point 3 for C-O break, B3LYP+GD3+BJ/Def2-SVPP 2,6-OH-B-Ph, Benzoic acid/benzylamine, G = -1688.610726 |
| 10.14469/hpc/11767 | BOB cycle, o-Cl-Ph-B and benzoic acid, GS@B3LYP+GDs+BJ, Def2-SVPP, bicycle intermediate, protonated on methoxy, G = -2157.346654 |
| 10.14469/hpc/11876 | TS5, o-Cl-Ph-B two boron new TS new aryl rotamers, G = -2788.744551 |
| 10.14469/hpc/11886 | Int 4 in Two-p-CN-Ph-B mechanism + PhCO2H as supermolecule (vs -2,400.983151 for isolated acid) for KIE, G = -2054.203607 |
| 10.14469/hpc/11896 | Two amine, one boron TS, Cl rotamer, + methanol to match previous -2324.291290 ==> -2439.895393 ==> -3,462.115531 (was -3,462.110467 for chloride rotamer) |
| 10.14469/hpc/11890 | Methylamine , CCSD(T)/Def2-SVPP, DCM, G = -134.535490, Sum G = -362.780261 (Supermolecule -362.785916, DG = 3.5) |
| 10.14469/hpc/11685 | Start point 3 for C-O break, G = -807.915918 => rotamer G = -807.921627 => Benzoic acid/benzylamine rotamer, G =-1421.898538 |
| 10.14469/hpc/11674 | Dimethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -330.765614 |
| 10.14469/hpc/11776 | TS3 using tris(fluoro-t-butyl)borate, B3LYP+GD+BJ/Def2=SVPP, G = -3442.587169 |
| 10.14469/hpc/11684 | TS3 C-O break, rotamer6, Def2-SVPP, using benzylamine and benzoic acid, G = -1421.857212, DG = 25.9 |
| 10.14469/hpc/11686 | Dimethoxylphenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -486.388498 |
| 10.14469/hpc/11721 | Start point 3 for C-O break, G = -807.921627 => alt-H-bond G = -807.929458 |
| 10.14469/hpc/11681 | Benzylamine, B3LYP+GD3+BJ/Def2-SVPP, rotamer, G = -326.568037 |
| 10.14469/hpc/11672 | Methanol, B3LYP+GD3+BJ/Def2-SVPP, G = -115.595223 |
| 10.14469/hpc/11687 | Phenylmethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -447.140822 |
| 10.14469/hpc/11758 | BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @wB97XD, Def2-SVPP, benzylamine, G =-2672.374144 |
| 10.14469/hpc/11683 | Start point 3 for C-O break, G = -807.915918 => rotamer G = -807.921627 => Benzoic acid/benzylamine, G = -1421.898531 |
| 10.14469/hpc/11670 | Methylamine, B3LYP+GD3+BJ/Def2-SVPP, G = -95.735176 |
| 10.14469/hpc/11677 | N-Methylacetamide dimer. B3LYP+GDs+BJ/Def2-SVPP, G = -496.546874 |
| 10.14469/hpc/11722 | Start point 3 for C-O break, alt- B-Ph, Benzoic acid/benzylamine, G = -1538.274613 => alt H-bond G = -1538.280574 |
| 10.14469/hpc/11728 | Start point 3 for C-O break, pinned-back-2,6-diiPr-B-Ph, Benzoic acid/benzylamine, G = -1733.426619 |
| 10.14469/hpc/11753 | F-t-butanol, B3LYP+GD3+BJ/Def2-SVPP, G = -1125.968002 |
| 10.14469/hpc/11680 | Benzoic acid dimer. B3LYP+GD3+BJ/Def2-SVPP, G =-840.915833 |
| 10.14469/hpc/11759 | BOB cycle, o-Cl-Ph-B and benzoic acid, GS@B3LYP+GD3+BJ, C2 symmetry, tricycle intermediate, Def2-SVPP, G = -2346.608192 |
| 10.14469/hpc/11760 | BOB cycle, o-Cl-Ph-B and benzoic acid, GS@wB97XD, C2 symmetry, tricycle intermediate, Def2-SVPP, G = -2345.977240 |
| 10.14469/hpc/11870 | Dimethoxyl-p-NMe2-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -620.200337 |
| 10.14469/hpc/11873 | TS5, o-Cl-Ph-B two boron new TS new aryl rotamers G =-2788.745343, IRC |
| 10.14469/hpc/11892 | Methylamine , CCSD/Def2-SVPP, DCM, G = -134.523919, Total G = -362.750123 |
| 10.14469/hpc/11905 | TI7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, G = -3115.349544 => Chlorine rotamer 1 G = -3115.354199 |
| 10.14469/hpc/11909 | TI7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, G = -3115.349544 => new Chlorine rotamer G = -3115.354240 |
| 10.14469/hpc/11696 | Trithiomethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -1338.751596 |
| 10.14469/hpc/11719 | TS3 C-O break, Def2-SVPP, using B-2,6-diipr-Ph, benzylamine and benzoic acid, G = -1773.791940 |
| 10.14469/hpc/11729 | Dimethoxylphenylborate, => new pinned back design! G = -681.530900 |
| 10.14469/hpc/11754 | tris(fluoro-t-butyl)borate, tris(1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl) borate, G = -3401.105365 |
| 10.14469/hpc/11772 | Start point 3 for C-O break, B-p-CN-Ph, Benzoic acid/benzylamine, Def-SVPP, G = -1630.469844 |
| 10.14469/hpc/11777 | TS4, o-Cl-Ph-B two boron new TS G = -2788.736097 |
| 10.14469/hpc/11877 | TS5, o-Cl-Ph-B two boron new TS new aryl rotamers G =-2788.745343 |
| 10.14469/hpc/11897 | Methanol trimer, G = -346.788264 = -115.596088 per methanol |
| 10.14469/hpc/11693 | Dimethoxyl-o-Cl-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -945.875865 |
| 10.14469/hpc/11682 | N-Benzylbenzamide dimer. B3LYP+GDs+BJ/Def2-SVPP, G = -1341.351187 |
| 10.14469/hpc/11679 | Benzylamine, B3LYP+GD3+BJ/Def2-SVPP, G = -326.568672 |
| 10.14469/hpc/11723 | Start point 3 for C-O break, Benzoic acid/benzylamine rotamer, G =-1421.898538, alt-H-bond => -1421.905551 |
| 10.14469/hpc/11761 | BOB cycle, o-Cl-Ph-B and benzoic acid, GS@B3LYP+GDs+BJ, Def2-SVPP, bicycle intermediate, protonated on bridging O, G = -2157.338512 |
| 10.14469/hpc/11871 | Dimethoxyl-p-CN-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -578.575079 |
| 10.14469/hpc/11874 | Int 4 in Two-p-Me2N-Ph-B mechanism, analogous to the single-B mechanism, G = -1716.980002 |
| 10.14469/hpc/11887 | 7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, G = -3115.349544 |
| 10.14469/hpc/11888 | acetic acid + methylamine as complex supermolecule, B3LYP+GD3+BJ/Def2-SVPP, DCM, G = -363.889140 |
| 10.14469/hpc/11893 | acetic acid , CCSD/Def2-SVPP, DCM, G = -228.226204 Total G = -362.750123 |
| 10.14469/hpc/11895 | Single-B, two-amine TS without methanol -2324.291290 ==> -2324.291785 |
| 10.14469/hpc/11899 | TS7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, G =-3115.329745 => -3115.333958 => Chlorine rotamer (2790) G = -3115.336167 |
| 10.14469/hpc/11901 | o-Cl-Ph-B two boron + second benzylamine on B, G = TS7 via bond 1-2 TS -3115.329745 => G =-3115.321281 (shorter O...B bond) |
| 10.14469/hpc/11906 | 2B-2amine => -3115.336167 Product => -3,115.354776 ==> -3115.368975 |
| 10.14469/hpc/11907 | 2B-2amine => -3115.336167 Product => -3,115.354776 => -3115.370930 |
| 10.14469/hpc/11912 | TS7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, -3115.329745 => G =-3115.321281 =>chlorine rotamer => Heading to -3115.336167 ==> -3115.336174 |
| 10.14469/hpc/11694 | Start point 3 for C-O break, alt- B-o-Cl-Ph, Benzoic acid/benzylamine, G = -1997.759884 |
| 10.14469/hpc/11697 | Dithiomethoxyborate, B3LYP+GD3+BJ/Def2-SVPP, G = -1299.494985 |
| 10.14469/hpc/11720 | Start point 3 for C-O break, alt- B-o-Cl-Ph, Benzoic acid/benzylamine, Def-SVPP, G = -1997.759884 => new H-bond G = -1997.765884 |
| 10.14469/hpc/11730 | Methoxy-2,6-di-OH-Phenyl borate, G = -597.467614 |
| 10.14469/hpc/11750 | TS3 C-O break, Def2-SVPP, using pinned-back-Ph, benzylamine and benzoic acid, G = -1733.361130, DG = 41.1 |
| 10.14469/hpc/11755 | start point 3 using tris(fluoro-t-butyl)borate, G = -3442.638824 |
| 10.14469/hpc/11778 | Int 4 in Two-BB-p-NMe2Ph mechanism, analogous to the single-B-p-NMe2Ph mechanism, G = -1716.980003 |
| 10.14469/hpc/11868 | TI4 o-Cl-Ph-B two boron G = -2788.768493 |
| 10.14469/hpc/11878 | TS3 using tris(fluoro-t-butyl)borate, B3LYP+GD+BJ/Def2=SVPP, G = -3442.587169 IRC |
| 10.14469/hpc/11898 | TS7, o-Cl-Ph-B two boron, G =-2788.745343 ==> + benzylamine on B, G = -3115.329745 => rotamer G = -3115.333958 |
| 10.14469/hpc/11911 | TS7: o-Cl-Ph-B two boron G = -2788.768493 + second benzylamine on B, -chlorine rotamer => Heading to -3115.336167. Actually -3115.336336 |