Kinetic isotope effects: Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study
DOI: 10.14469/hpc/4906 Metadata
Created: 2018-12-17 13:44
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Calculated kinetic isotope effects using normal frequencies derived from the .fchk files available here.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| isotope.dat | 40KB | application/octet-stream | Input for kinisot program |
| isotope.out | 51KB | application/octet-stream | Output from Kinisot program |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4748 | Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5281/zenodo.19272 | Program source code and instructions for compiling into an executable |