Peracetic acid expoxidation of trans-dicyanoethene

DOI: 10.14469/hpc/3630 Metadata

Created: 2018-02-16 08:09

Last modified: 2019-05-08 19:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

Files

FilenameSizeTypeDescription
IRC-trans-dicyanopropene.xyz 411KB 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/3624 peracid epoxidation of trans-dicyanoethene, Def2-TZVPPD/DCM/M062X , Product
10.14469/hpc/3618 peracid epoxidation of trans-dicyanoethene, Def2-TZVPPD/DCM/M062X IRC
10.14469/hpc/3625 peracid epoxidation of trans-dicyanoethene, Def2-TZVPPD/DCM/M062X , Reactant -567.235814
10.14469/hpc/3608 peracid epoxidation of trans-dicyanoethene, Def2-TZVPPD/DCM/M062X TS -567.172581 Activation free energy 39.7

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-DPZBITMOSA-N

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