Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states.
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.
Mori
Hirotoshi
H
Division of Advanced Sciences, Ochadai Academic Production, Ochanomizu University, 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610, Japan.
Takeshita
Kouichi
K
Miyoshi
Eisaku
E
Ohta
Nobuhiro
N
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*
D010793:Phthalazines; D011743:Pyrimidines; D011810:Quinoxalines; C043388:phthalazine; C030986:pyrimidine