DOI: 10.14469/hpc/3632 Metadata

Created: 2018-02-16 08:14

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-hydroxyethene.xyz	275KB	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/3610	peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X IRC
10.14469/hpc/3621	peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X, Product
10.14469/hpc/3617	peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X, Reactant -457.964406
10.14469/hpc/3606	peracid epoxidation of hydroxyethene, Def2-TZVPPD/DCM/M062X TS -457.918278 Activation free energy 28.9

Subject Keywords

Keyword	Value
inchi	InChI=1S/C2H4O3.C2H4O/c1-2(3)5-4;1-2-3/h4H,1H3;2-3H,1H2
inchikey	MNYOPIKLDMPBHW-UHFFFAOYSA-N

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