Kinetics Database Resources
Title: C-C bond fission pathways of chloroalkenyl alkoxy radicals
Journal: J. Chem. Phys.
Page(s): 1794 - 1801
Reference type: Journal article
CH2=CHCOCH3 + ·CH2Cl → CH2=CHC(CH3)(O·)CH2Cl
The authors caried out density-functional theory and ab initio molecular orbital calculations todetermine the structures and energetics of the chloroalkenyl alkoxy radicals arising from Cl-initiatedreactions of isoprene. The transition states and products of their decomposition reactions were determined and transition state theory was used to calculate high-pressure limit decomposition rates.
Geometry optimizations of the various species were performed at the Becke three parameter Lee?Yang?arr ~B3LYP!/6-31G(d,p) level, and single-point energies were computed usingsecond-order M?er?lesset and coupled-cluster theory with single and double excitationsincluding perturbative corrections for the triple excitations.
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