title: Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states.
abstract: Ab initio calculations at the level of CASPT2 with Dunning's correlation consistent cc-pVXZ (X=D, T, Q) basis sets have been carried out for pyrimidine, quinoxaline, phthalazine, and their substituted compounds to find candidates that show a change in the direction of the electric dipole moment for the S(0)-->S(1) transition. The present calculations reveal that 6,7-difluorophthalazine and 6,7-dichlorophthalazine are strong candidates having a large and clear change in the direction of the electric dipole moment on the S(0)-->S(1) transition.
authors.affiliation: Division of Advanced Sciences, Ochadai Academic Production, Ochanomizu University, 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610, Japan.
authors.forename: Hirotoshi
authors.initials: H
authors.lastname: Mori
authors.forename: Kouichi
authors.initials: K
authors.lastname: Takeshita
authors.forename: Eisaku
authors.initials: E
authors.lastname: Miyoshi
authors.forename: Nobuhiro
authors.initials: N
authors.lastname: Ohta
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D010777:Photochemistry; D010793:Phthalazines / Q000737:chemistry*; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory; D011810:Quinoxalines / Q000737:chemistry*
chemical_list: D010793:Phthalazines; D011743:Pyrimidines; D011810:Quinoxalines; C043388:phthalazine; C030986:pyrimidine