Peracetic acid epoxidation of cis-dicyanopropene.
DOI: 10.14469/hpc/4785 Metadata
Created: 2018-11-10 13:04
Last modified: 2019-05-08 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Files
Filename | Size | Type | Description |
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IRC-cis-dicyanopropene.xyz | 262KB | 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/4784 | Peracid epoxidation of cis-dicyanopropene, Def2-TZVPPD/DCM/M062X, Reactant -606.524951 |
10.14469/hpc/4795 | peracid epoxidation of cis-dicyanopropene, Def2-TZVPPD/DCM/M062X IRC |
10.14469/hpc/4777 | peracid epoxidation of cis-dicyanopropene, Def2-TZVPPD/DCM/M062X TS -606.460148 Activation free energy 40.7 |
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-PVOKDAACSA-N |