Peracetic acid epoxidation of cis-dicyanopropene.

DOI: 10.14469/hpc/4785 Metadata

Created: 2018-11-10 13:04

Last modified: 2019-05-08 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Files

FilenameSizeTypeDescription
IRC-cis-dicyanopropene.xyz 262KB chemical/x-xyz XYZ coordinates for IRC

Member of collection / collaboration

DOIDescription
10.14469/hpc/3603 Epoxidation of alkenes by peracids: A refined view of textbook mechanisms based on a quantum mechanically derived curly-arrow depiction

Members

DOIDescription
10.14469/hpc/4784 Peracid epoxidation of cis-dicyanopropene, Def2-TZVPPD/DCM/M062X, Reactant -606.524951
10.14469/hpc/4795 peracid epoxidation of cis-dicyanopropene, Def2-TZVPPD/DCM/M062X IRC
10.14469/hpc/4777 peracid epoxidation of cis-dicyanopropene, Def2-TZVPPD/DCM/M062X TS -606.460148 Activation free energy 40.7

Subject Keywords

KeywordValue
inchi InChI=1S/C5H4N2.C2H4O3/c1-5(4-7)2-3-6;1-2(3)5-4/h2H,1H3;4H,1H3/b5-2-;
inchikey GICKSBGYLBQEFB-PVOKDAACSA-N

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