Reactant for cis ring fusion, SnCl3
DOI: 10.14469/hpc/2010 Metadata
Created: 2016-12-31 06:55
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation, b3lyp/def2tzvpp/scrf=(cpcm,solvent=dichloromethane) empiricaldispersion=gd3bj method. TS1 ÎG<sup>â¡</sup> 9.8 kcal/mol. TS2 ÎG<sup>â¡</sup> 12.6 kcal/mol.
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 24MB | 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/2014 | Computation data for Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C17H17O2.3ClH.Sn/c18-17-12-5-4-11-16(17)14-19-13-7-6-10-15-8-2-1-3-9-15;;;;/h1-6,8-12,14,18H,7,13H2;3*1H;/q;;;;+4/p-4/b10-6+;;;; |
inchikey | KJFYUSKETANUNG-MFFFABBQSA-J |