 |
Home ©NIST, 2023 Accessibility information |
Contact Us to Submit an Article
Other Databases
NIST Standard Reference Data Program
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
Administrative Links
Title: Computational Tests of Models for Kinetic Parameters of Unimolecular Reactions of Organophosphorus and Organosulfur Compounds
Journal: J. Phys. Chem. A
Volume: 115
Page(s): 14143 - 14152
Year: 2011
Reference type: Journal article
Squib: 2011HAH/RAG14143-14152
Reaction:
tert-C4H9PH2 → tert-C4H9 + PH2
Reaction order:
1
Temperature:
648 - 723
K
Rate expression:
8.68x1015 [s-1] e-146022 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is high pressure limit
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Rate constants were calculated for a wide range of temperatures; however, Arrhenius expression is given for a narrower temperature range, for the purpose of comparison with experimental data from the literature.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 648 | 1.47E4 |
| 650 | 1.60E4 |
| 675 | 4.36E4 |
| 700 | 1.10E5 |
| 723 | 2.45E5 |