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Solvation structure of coronene-transition metal complex: a RISM-SCF study
Hirofumi Sato1, Chisa Kikumori, Shigeyoshi Sakaki
1Department of Molecular Engineering, Kyoto University, 615-8510 Japan. hirofumi@moleng.kyoto-u.ac.jp
Abstract:
Coronene (C(24)H(12)) is a flat polyaromatic hydrocarbon consisting of seven peri-fused benzene rings and attracts lots of attention as a fragment of graphene. Using a hybrid method of quantum chemistry and statistical mechanics called RISM-SCF, which is an alternative to QM/MM, the electronic structure and solvation structure of a coronene-transition metal complex were computed in a self-consistent manner. The binding of a ruthenium complex ([C(5)H(5)Ru](+)) was extensively studied, especially the changing of the solvation structure.
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