Quantum-chemical study of aza derivatives of styrylnaphthalenes and their photocyclization products

Quantum-chemical calculation of 1- and 2-styrylnaphthalenes and their aza derivatives 2- and 4-styrylquinolines were carried out by the DFT B3LYP/6-31G* method. The relative stability of the products of their photoisomerization, (E)- and (Z)-isomers and of the photocyclization products, the corresponding derivatives of dihydrophenanthrene (DHP), was calculated. It has been shown that, by the DHP stability, the diarylethylenes in question are divided into two groups in qualitative agreement with experimental data on their photochemical activity in the photocyclization reaction.