DOI: 10.14469/hpc/3628 Metadata

Created: 2018-02-16 08:00

Last modified: 2019-05-08 18:00

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

Filename	Size	Type	Description
IRC-cyanoethene.xyz	494KB	chemical/x-xyz	XYZ coordinates for IRC

Member of collection / collaboration

DOI	Description
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

DOI	Description
10.14469/hpc/3613	peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, PT preceding C-O formation, TS
10.14469/hpc/3626	peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, PT preceding C-O formation, IRC
10.14469/hpc/3611	peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, Product
10.14469/hpc/3607	peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X IRC
10.14469/hpc/3612	peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, Reactant -474.985401
10.14469/hpc/3602	peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, TS -474.926266 Activation free energy 37.1

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H3N.C2H4O3/c1-2-3-4;1-2(3)5-4/h2H,1H2;4H,1H3
inchikey	IPWVECNHOQTTAM-UHFFFAOYSA-N

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