Epoxidation of Alkenes by Peracids: Calculated kinetic isotope effects
DOI: 10.14469/hpc/4812 Metadata
Created: 2018-11-23 09:49
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
KIE calculated using normal vibrational wavenumbers as obtained using the appropriately mass-weighted values obtained from the Gaussian input file and Gaussian Checkpoint files for each reaction. These can be obtained from the appropriate collection in this repository, e.g. doi: 10.14469/hpc/4786 for propene, and each .fchk file obtained there must first be converted to a binary .chk file using the Gaussian unfchk utility. These procedures should be followed if KIE for temperatures other than those include here are needed, or other isotopic substitutions are of interest.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| isotope.dat | 38KB | application/octet-stream | Input for Kinisot program |
| isotope.out | 60KB | application/octet-stream | Output from Kinisot program |
| CDICN.gjf | 414 | chemical/x-gaussian-input | Typical Gaussian input file for obtaining wavenumbers from a checkpoint file. |
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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5281/zenodo.19272 | Program source code and instructions for compiling into an executable |