TS7: o-Cl-Ph-B three boron + two amine, one water, Def2-TZVPP G = -3946.920351 (Reactants -3,946.971917) DG = 32.3 IRC forward and Reverse
DOI: 10.14469/hpc/15053 Metadata
Created: 2025-03-14 06:55
Last modified: 2025-03-19 15:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussin 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3B2A.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| 3B2AR.log | 919KB | chemical/x-gaussian-log | IRC Forward |
| 3B2AR.log | 919KB | chemical/x-gaussian-log | IRC REverse |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14986 | Catalytic amidation: three boron + two amine |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C32H27B3Cl3NO5.C7H9N.C7H6O2.H2O/c36-29-20-10-7-17-26(29)33(41)43-34(27-18-8-11-21-30(27)37)44-35(28-19-9-12-22-31(28)38,39-23-24-13-3-1-4-14-24)42-32(40)25-15-5-2-6-16-25;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-22,41H,23,39H2;1-5H,6,8H2;1-5H,(H,8,9);1H2 |
| inchikey | DAQCBZRCHNROIY-UHFFFAOYSA-N |