Journal of the American Chemical Society 2004-07-28

Insights into photodissociation dynamics of benzamide and formanilide from ab initio calculations.

Xue-Bo Chen, Wei-Hai Fang

Index: J. Am. Chem. Soc. 126(29) , 8976-80, (2004)

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Abstract

In the present study, the five lowest electronic states that control the UV photodissociation of formanilide and benzamide have been characterized using the complete active space self-consistent field theory. The mechanisms for the initial relaxation and subsequent dissociation processes have been determined on the basis of the calculated potential energy surfaces and their intersections. It was found that the S(1)/T(1)/T(2) three-surface intersection plays an important role in the photodissociation processes of benzamide. However, the dissociation behavior of formanilide and benzamide was found to be quite different from that for aliphatic amides. The present study provides several insights into the photodissociation dynamics of formanilide and benzamide.