Kinetics Database Resources
Simple Reaction Search
Search Reaction Database
Search Bibliographic Database
Set Unit Preferences
Contact Us to Submit an Article
NIST Standard Reference Data Program
NIST Chemistry Web Book
NDRL-NIST Solution Kinetics Database
NIST Computational Chemistry Comparison and Benchmark Database
The NIST Reference on Constants, Units, and Uncertainty
DOC home page
NIST home page
MML home page
Chemical Sciences Division
Applied Chemicals and Materials Division
Bravo-Perez, G.; Alvarez-Idaboy, J.R.; Jimenez, A.G.; Cruz-Torres, A.
Quantum chemical and conventional TST calculations of rate constants for the OH plus alkane reaction
213 - 223
iso-C4H10 + ·OH → C4H9 (mixture of 2-C4H9 and 1-C4H9) + H2O
250 - 380
1.32x10-11 [cm3/molecule s] e-4770 [J/mole]/RT
Transition state theory
1) The rate coefficent is the result of BHandHLYP/6-311G(d,p) calculations. The paper also lists rate coeffients computed at the MP2/6-311G(d,p) level.
The title reactions was modeled using ab initio MP2 and a hybrid density functional method (BHandHLYP) methods, and the 6-311G(d,p) basis set. Single-point calculations at the CCSD(T) level were carried out at the optimized geometries. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. The explicit participation of the tunnel effect was taken into account.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
|T (K)||k(T) [cm3/molecule s]|