Peracetic acid expoxidation of propene
DOI: 10.14469/hpc/3627 Metadata
Created: 2018-02-16 07:55
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-prop-1-ene.xyz | 264KB | 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/3601 | peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X IRC |
| 10.14469/hpc/3616 | peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X, Product |
| 10.14469/hpc/4794 | peracid epoxidation of propene, Def2-TZVPPD/DCM/M062X TS from ionic starting point reverts to non-ionic TS |
| 10.14469/hpc/4798 | peracid epoxidation of propene, Def2-TZVPPD/DCM/M062X Reactant ionic starting point collapsing to non-ionic form during optimisation |
| 10.14469/hpc/3615 | peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X, Reactant -422.013441 |
| 10.14469/hpc/3600 | peracid expoxidation of propene, Def2-TZVPPD/DCM/M062X, TS -421.967041 Activation free energy 29.1 |
| 10.14469/hpc/4799 | peracid epoxidation of propene, Def2-TZVPPD/DCM/M062X TS from ionic starting point, anti -421.929985 +23.3 |
| 10.14469/hpc/4916 | peracid epoxidation of propene, Def2-TZVPPD/DCM/M062X TS from ionic starting point, anti -421.929985 IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3H6.C2H4O3/c1-3-2;1-2(3)5-4/h3H,1H2,2H3;4H,1H3 |
| inchikey | FWJOADCQVMBQSD-UHFFFAOYSA-N |