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2. Insights into photodissociation dynamics of propionyl chloride from ab initio calculations and molecular dynamics simulations

Author

Shi-Lv Chen and Wei-Hai Fang

Subjects
Molecular dynamics -- Usage, Propionates -- Chemical properties, Chlorides -- Chemical properties, Dichloropropane -- Chemical properties, Dissociation -- Analysis, Chemicals, plastics and rubber industries
Abstract

The potential energy surfaces of isomerization, dissociation and elimination reactions for CH(sub 3)CH(sub 2)COCl in the S(sub 0) and S(sub 1) states are mapped with different ab initio calculations. The hydrochloric acid eliminations as a result of internal conversion to the ground state becomes the dominant channel upon photodissociation of CH(sub 3)CH(sub 2)COCl in the argon matrix at 10K.

Published
2006

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