bis(2,2,2-trifluoroethyl) benzylboramidate compound with phenylmethanamine (1:1)
DOI: 10.14469/hpc/1706 Metadata
Created: 2016-09-28 09:20
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 35MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 15KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C18H21BF6N2O2/c20-17(21,22)13-28-19(29-14-18(23,24)25,26-11-15-7-3-1-4-8-15)27-12-16-9-5-2-6-10-16/h1-10,26H,11-14,27H2 |
| inchi | InChI=1S/C11H18BF6NO2/c13-10(14,15)7-20-12(21-8-11(16,17)18)19-6-9-4-2-1-3-5-9/h9,19H,1-8H2 |
| inchi | InChI=1S/C18H21BF6N2O2/c20-17(21,22)13-28-19(29-14-18(23,24)25,26-11-15-7-3-1-4-8-15)27-12-16-9-5-2-6-10-16/h1-10,26H,11-14,27H2 |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | PIZFGOKYOKKKGB-UHFFFAOYSA-N |
| inchikey | VDMDJYFUSIHUAU-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | PIZFGOKYOKKKGB-UHFFFAOYSA-N |