12R-B calculated NBO analysis. X-ray conformation, methanol, Def2-TZVPPD BF4 ion pair on top face.
DOI: 10.14469/hpc/653 Metadata
Created: 2016-06-14 17:16
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Oxonium cation 12R-B in continuum methanol. as an ion-pair. Conformation taken from doi: 10.5517/ccxfjd7
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 12KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 38MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1919 | Computational data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C13H21BrClO3.BF4/c1-7-5-11-10(15)4-3-9(14)6-12(18-11)13(16)8(2)17-7;2-1(3,4)5/h3,7-13,16H,4-6H2,1-2H3;/t7-,8+,9-,10-,11-,12-,13+;/m1./s1 |
| inchi | InChI=1S/C13H21BrClO3.BF3.FH/c1-7-5-11-10(15)4-3-9(14)6-12(18-11)13(16)8(2)17-7;2-1(3)4;/h3,7-13,16H,4-6H2,1-2H3;;1H/t7-,8+,9-,10-,11-,12-,13+;;/m1../s1 |
| inchikey | DNPQGRWLJUJSGK-BBJWMDFFSA-N |
| inchikey | HSAGQQGBERIRDT-MJVRFTIESA-N |