| FAIR Data table. Epoxidation of Alkenes by Peracids: A quantum mechanical basis for Curly-Arrow depiction - are textbooks correct? a | |||
|---|---|---|---|
| Ethene substituentsb | Transition statec | ΔG‡298 | deuterium kinetic isotope effectd |
| Me | 10.14469/hpc/3600 | 29.1 | 0.831,e 0.980f |
| OH | 10.14469/hpc/3606 | 28.9 | 0.820,e1.093f |
| CN | 10.14469/hpc/3602 | 37.1 | 0.797,e 1.132f |
| cis-dicyano | 10.14469/hpc/4777 | 40.7 | 2.323g |
| trans-dicyano | 10.14469/hpc/4802 | 40.2 | 1.139g |
| aThe overall data collection is available at DOI: 10.14469/hpc/3603. This FAIR data table has DOI: 10.14469/hpc/4931. bInvoke hyperlink to access FAIR data collection for substituent cFAIR data DOI for transition state. Invoke hyperlink to load transition state coordinates from data repository for display into the 3D window. dAt 298K. KIE data available at DOI: 10.14469/hpc/4812 ed3 on ethene fd4 on ethene and OH. gd3 on ethene and OH. | |||