Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development
DOI: 10.14469/hpc/12218 Metadata
Created: 2023-01-28 09:55
Last modified: 2024-02-16 09:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 Calculations at the B3LYP+GD3+BJ/Def2-TZVPP/SCRF=solvent level using convergence thresholds of integral=(acc2e=14,grid=superfinegrid) scf=conver=10
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13782 | Benzylamine, diisopropylether, Cs symmetry, G = -326.960438 |
| 10.14469/hpc/13773 | o-Cl-phenylboroxine, with Benzylamine, rotamer, diisopropylether, G = -2701.637576 |
| 10.14469/hpc/13784 | Aniline, G = -287.661945 chloroform ==> -287.662522 |
| 10.14469/hpc/13774 | o-Cl-phenyl, with 2-aminopyridine, diisopropylether, G = -2678.401688 iso 1 G = -2678.401853 |
| 10.14469/hpc/13766 | o-Cl-phenylboroxine, with Benzylamine, diisopropylether, G = -2701.631608 |
| 10.14469/hpc/13845 | Procter 2, o-Cl-phenyl, with 4-aminopyridine, di-isopropyl ether, G = -2678.402923 |
| 10.14469/hpc/13785 | 2-Aminopyridine, G = -303.724016 ==> Chloroform G = -303.724713 |
| 10.14469/hpc/13739 | o-Cl-phenyl, with 2-aminopyridine, diisopropylether, G = -2678.401688 |
| 10.14469/hpc/13740 | Benzylamine, diisopropylether, G = -326.959479 |
| 10.14469/hpc/13825 | FAIR Data table for Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development |
| 10.14469/hpc/13742 | o-Cl-phenylboroxine, isomer 3, diisopropylether, G = -2678.397592 |
| 10.14469/hpc/13783 | Benzylamine, G = -326.959479 => chloroform, rotational scan |
| 10.14469/hpc/13776 | o-Cl-phenylboroxine, with Aniline, G = -2662.329888 ==> Chloroform G = -2662.331077 |
| 10.14469/hpc/13737 | 2-Aminopyridine, diisopropylether, G = -303.724016 |
| 10.14469/hpc/13800 | o-Cl-triphenylboroxine, G = -2374.670195 ==> Chloroform G = -2374.670496 |
| 10.14469/hpc/13738 | Aniline, diisopropylether, G = -287.661945 |
| 10.14469/hpc/13778 | o-Cl-phenylboroxine, with Benzylamine, rotamer, G = -2701.637576 => Chloroform G = -2701.639109 |
| 10.14469/hpc/13816 | o-Cl-phenylboroxine, with Aniline, G = -2662.329888 , diisopropylether, rotamer with o-Cl over boroxine ring G -2662.329888 ==> -2662.321348 |
| 10.14469/hpc/13779 | Benzylamine, G = -326.959479 diisopropylether rotamer G = -326.960155 |
| 10.14469/hpc/13741 | o-Cl-phenylboroxine, diisopropylether, isomer 1 G = -2678.399491 |
| 10.14469/hpc/13780 | Benzylamine, G = -326.959479 => chloroform G = -326.959694 |
| 10.14469/hpc/13822 | o-Cl-phenylboroxine, with Benzylamine, rotamer with o-Cl over boroxine ring, diisopropylether, G = -2701.637576 ==> -2701.632486 |
| 10.14469/hpc/13765 | o-Cl-triphenylboroxine, diisopropylether, G = -2374.670195 |
| 10.14469/hpc/13781 | Benzylamine, chloroform rotamer G = -326.960710 |
| 10.14469/hpc/13821 | o-Cl-phenyl, with 2-aminopyridine, o-Cl over pyridine ring, diisopropylether, G = -2678.401855 |
| 10.14469/hpc/13777 | o-Cl-phenyl, with 2-aminopyridine, G = -2678.401688 iso 1 G = -2678.401853 => Chloroform G = -2678.403320 |
| 10.14469/hpc/13775 | o-Cl-phenylboroxine, with Aniline, diisopropylether, G = -2662.329888 |