ArB(OH)2-cyclic-trimer+benzoic+amine-ts + H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O, G = -4273.881852 DG = 32.3
DOI: 10.14469/hpc/12418 Metadata
Created: 2023-03-26 08:17
Last modified: 2025-04-12 16:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cyclic-trimer+benzoic+3-amine+H2O-ts-6-3-6.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| cyclic-trimer+benzoic+3-amine+H2O-ts-6-3-6.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 355MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15017 | Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4273.881852 |
| inchi | InChI=1S/C25H21B3Cl3NO3.C14H14NO.C7H9N.C7H5O2.2H2O/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;;/h1-17H,18,32H2;1-10H,11,15H2;1-5H,6,8H2;1-5H;2*1H2 |
| inchikey | GJDUVPKOXPXTRM-UHFFFAOYSA-N |