1-((bis(dimethylamino)boraneyl)oxy)-2-phenylethan-1-one compound with dimethylamine (1:1)
DOI: 10.14469/hpc/1708 Metadata
Created: 2016-09-28 11:21
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 | 95KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | 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/C12H25BN2O2/c1-14(2)13(15(3)4)17-12(16)10-11-8-6-5-7-9-11/h11H,5-10H2,1-4H3 |
| inchi | InChI=1S/C14H26BN3O2/c1-16(2)15(17(3)4,18(5)6)20-14(19)12-13-10-8-7-9-11-13/h7-11,16H,12H2,1-6H3 |
| inchikey | ZBIDVZFXJUXKRC-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | OSRZOFNTZWYGAF-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |