Kinetics Database Resources
Rate Our Products and Services
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
 |
Home ©NIST, 2013 Accessibility information |
Title: Ab initio calculations for hydrocarbons: enthalpy of formation, transition state geometry, and activation energy for radical reactions
Journal: J. Phys. Chem. A
Volume: 107
Page(s): 9147 - 9159
Year: 2003
Reference type: Journal article
Squib: 2003SAE/REY9147-9159
Reaction:
1,3-Butadiene + ·CH3 → CH2CH=CHCH2CH3
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No rate constants reported. Calculated barriers for many important hydrocarbon using ab initio and DFT methods including CBS-QB3, B3LYP/6-311G(d,p), and MP21K/6-31G(d).
CH2=CH-CH=CH2 + CH3 -> CH3-CH2-CH=CH-CH2* Ea = 17 kJ/mol
View full bibliographic record.