Attempt to find TS2 for trans ring fusion, SnCl3

DOI: 10.14469/hpc/437 Metadata

Created: 2016-04-27 07:51

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Following a reaction path from the product of TS1 in an attempt to locate TS2 converts back to TS1 and no proper TS2 can be located.

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 843KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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

DOIDescription
10.14469/hpc/2014 Computation data for Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation

Subject Keywords

KeywordValue
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

Edit