ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9 (lowest cyclic), => p-CF3, Reactant for KIE final G = -4871.863805
DOI: 10.14469/hpc/15185 Metadata
Created: 2025-05-04 07:35
Last modified: 2025-05-08 14:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 26.6-reactant-CF3-6.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| 26.6-reactant-CF3-6.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 394MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 662MB | chemical/x-rawbinaryarray | Raw Binary Array File |
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 | -4871.863805 |
| inchi | InChI=1S/C32H30B3Cl3N2O3.2C8H5F3O2.C7H9N/c36-30-20-10-7-17-27(30)33-41-34(28-18-8-11-21-31(28)37,39-23-25-13-3-1-4-14-25)43-35(42-33,29-19-9-12-22-32(29)38)40-24-26-15-5-2-6-16-26;2*9-8(10,11)6-3-1-5(2-4-6)7(12)13;8-6-7-4-2-1-3-5-7/h1-22H,23-24,39-40H2;2*1-4H,(H,12,13);1-5H,6,8H2 |
| inchikey | HSXXIQOYQGBGME-UHFFFAOYSA-N |