Solvation structure of coronene–transition metal complex: a RISM-SCF study

Abstract

Coronene (C₂₄H₁₂) 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 ([C₅H₅Ru]⁺) was extensively studied, especially the changing of the solvation structure.