DOI: 10.14469/hpc/3631 Metadata

Created: 2018-02-16 08:12

Last modified: 2018-11-19 09:50

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.

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/3620	peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, TS
10.14469/hpc/3634	peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, IRC
10.14469/hpc/3649	peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, Reactant -587.248820
10.14469/hpc/3622	peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, PT preceding C-O formation, TS -587.197480 Activation free energy 32.2
10.14469/hpc/3636	Peracid epoxidation of nitroethene, Def2-TZVPPD/DCM/M062X, Product -587.333275

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