2-phenyl-1,3,2-dioxaborolane-4,5-dione
DOI: 10.14469/hpc/3687 Metadata
Created: 2018-02-22 09:26
Last modified: 2020-06-01 17:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 287KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| PhB(oxalic acid) (35 ppm) Crude reaction from PhBCl2 (56 ppm).mnova | 631KB | chemical/x-mnova | MestreNova dataset |
| PhB(oxalic acid) (35 ppm) Crude reaction from PhBCl2 (56 ppm).mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for PhB(oxalic acid) (35 ppm) Crude reaction from PhBCl2 (56 ppm).mnova |
| chemdraw.cdxml | 7KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.joc.8b00859 | An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H5BO4/c10-7-8(11)13-9(12-7)6-4-2-1-3-5-6/h1-5H |
| inchikey | UCSQKBHCWLKWCB-UHFFFAOYSA-N |