Tethered Biphenyl+ CH2 boronate catalyst, two boron three amine + water, =>> Def2-TZVPP (pi-facial H-bond), TS E = -2601.9583 G = -2601.138542
DOI: 10.14469/hpc/12245 Metadata
Created: 2023-02-06 09:17
Last modified: 2025-02-15 10:10
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| biphenyl-+CH2-10-12-14.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl-+CH2-10-12-14.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 271MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 452MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14989 | Catalytic amidation: Tethered experiments |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2601.138542 |
| inchi | InChI=1S/C20H21B2NO3.C14H14NO.C7H9N.C7H5O2.H2O/c24-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)22(25,26-21)23-15-16-8-2-1-3-9-16;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;/h1-13,24-25H,14-15,23H2;1-10H,11,15H2;1-5H,6,8H2;1-5H;1H2 |
| inchikey | PBWHYHLXZZLXDD-UHFFFAOYSA-N |