HDA-2+4 mechanism,Product trans + HCl, p=Me -1308.194331

DOI: 10.14469/hpc/4138 Metadata

Created: 2018-05-09 13:20

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 552KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 35MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3985 FAIR data for Acid Catalyzed Furanochromane Formation – Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed trans stereochemistry

Subject Keywords

KeywordValue
inchi InChI=1S/C18H18O2.ClH/c1-12-6-8-13(9-7-12)17-15-10-11-19-18(15)14-4-2-3-5-16(14)20-17;/h2-9,15,17-18H,10-11H2,1H3;1H/t15-,17-,18-;/m1./s1
inchi InChI=1S/C18H19ClO2/c1-12-6-8-13(9-7-12)18-15-10-11-20-17(15)14-4-2-3-5-16(14)21(18)22-19/h2-9,15,17-18H,10-11H2,1H3/t15-,17+,18+/m0/s1
inchi InChI=1S/C18H18O2.ClH/c1-12-6-8-13(9-7-12)17-15-10-11-19-18(15)14-4-2-3-5-16(14)20-17;/h2-9,15,17-18H,10-11H2,1H3;1H/t15-,17-,18-;/m1./s1
inchikey CTJBNHAIZHQYMZ-GUCVWDHMSA-N
inchikey AWLPRXJCMCCHMR-CGTJXYLNSA-N
inchikey CTJBNHAIZHQYMZ-GUCVWDHMSA-N

Edit