Theoretical quest for photoconversion molecules having opposite directions of the electric dipole moment in S0 and S1 states

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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 S0 → S1 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 S0 → S1 transition. © 2009 American Institute of Physics.
2009-05-14