Insights into photodissociation dynamics of benzamide and formanilide from ab initio calculations.
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.
Chen
Xue-Bo
XB
Department of Chemistry, Beijing Normal University, Beijing 100875, PR China.
Fang
Wei-Hai
WH
D001549:Benzamides / Q000737:chemistry*; D005559:Formamides / Q000737:chemistry*; D008958:Models, Molecular; D010777:Photochemistry; D013816:Thermodynamics
D001549:Benzamides; D005559:Formamides; C045976:N-phenylformamide; C037689:benzamide