Theoretical study of photoinduced ring-opening in furan

E. V. Gromov (1) , A. B. Trofimov (2, 3) , Fabien Gatti (4) , Horst Köppel (1)

1 Theoretical Chemistry; Institute of Physical Chemistry
2 A.E. Favorsky Irkutsk Institute of Chemistry
3 ISU - Irkutsk State University
4 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

The potential energy surfaces (PESs) of the two lowest excited singlet states of furan [correlating with the Rydberg A2(3s) and valence B2(V) states at the C2v ground-state molecular configuration] have been studied in some detail with regard to the photoinduced ring-opening reaction. The surfaces have been characterized in terms of their stationary points and points of minimum energy conical intersections along the ring-opening pathway. The optimization of the geometrical parameters has been performed with the equation of motion coupled cluster singles and doubles method. The ab initio PESs have been modeled by energy grids and Taylor series. The resulting 11-dimensional PESs reproduce the ab initio results to a good accuracy and can be used in dynamical calculations.

Domaines: Chimie théorique et/ou physique

E. V. Gromov, A. B. Trofimov, Fabien Gatti, Horst Köppel. Theoretical study of photoinduced ring-opening in furan. Journal of Chemical Physics, 2010, 133, pp.164309. ⟨10.1063/1.3493451⟩. ⟨hal-00529618⟩