Ab initio study on the photochemical behavior of styrene.
Ab initio complete active space self-consistent field (CASSCF) and the second order multireference Møller-Plesset calculations have been performed to examine the photochemical behavior of styrene upon the strong S(0)-S(2) electronic excitation in the low-lying excited states. The optimized structure at the S(2)/S(1) conical intersection (CIX) is characterized by a quinoid structure. The transition state (TS) in S(1) is in the vicinity of the S(2)/S(1)-CIX. At the S(1)-TS, two reaction paths branch. One is the relaxation into the stable structure in S(1) and then emission into S(0). The other is the radiationless decay through the S(1)/S(0)-CIX.
Faculty of Engineering and Resource Science, Akita University, Tegata Gakuen-cho, Akita 010-8502, Japan. amatatsu@ipc.akita-u.ac.jp
Yoshiaki
Y
Amatatsu