4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane)
DOI: 10.14469/hpc/3709 Metadata
Created: 2018-02-23 10:03
Last modified: 2020-04-03 15:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation and Experimental NMR raw/primary data in Mnova and JCAMP-DX spectral processed form.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 854KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised 3D geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| B2Pin2.mnova | 1MB | chemical/x-mnova | MestreNova dataset |
| B2Pin2.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for B2Pin2.mnova |
| chemdraw.cdxml | 2KB | chemical/x-cdxml | Chemdraw representation |
| B2Pin2.jdx | 1MB | chemical/x-jcamp-dx | JCAMP-DX dataset |
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/C12H24B2O4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-8H3 |
| inchikey | IPWKHHSGDUIRAH-UHFFFAOYSA-N |
| NMR_Nucleus | 11B |
| NMR_Nucleus | 1H |
| NMR_Pulse | 1D |
| NMR_Solvent | CDCl3 |
| NMR_Temperature | 298 |