Protonation of a quinomethide by HCl, RP

DOI: 10.14469/hpc/3987 Metadata

Created: 2018-03-29 07:06

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB 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/C8H8O2.ClH/c1-10-6-7-4-2-3-5-8(7)9;/h2-6H,1H3;1H/b7-6+;
inchi InChI=1S/C8H9ClO2/c1-10-6-7-4-2-3-5-8(7)11-12-9/h2-6H,1H3
inchi InChI=1S/C8H8O2.ClH/c1-10-6-7-4-2-3-5-8(7)9;/h2-6H,1H3;1H/b7-6+;
inchikey YIXSMZIYMSKPCZ-UHDJGPCESA-N
inchikey IJWKSSQEAWHHIV-UHFFFAOYSA-N
inchikey YIXSMZIYMSKPCZ-UHDJGPCESA-N

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