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
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-trans-dicyanopropene.xyz | 411KB | 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/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
Keyword | Value |
---|---|
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 |