title: Solvation structure of coronene-transition metal complex: a RISM-SCF study.
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.
authors.affiliation: Department of Molecular Engineering, Kyoto University, 615-8510 Japan. hirofumi@moleng.kyoto-u.ac.jp
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Sato
authors.forename: Chisa
authors.initials: C
authors.lastname: Kikumori
authors.forename: Shigeyoshi
authors.initials: S
authors.lastname: Sakaki
mesh_terms: D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry
chemical_list: D009942:Organometallic Compounds; D011083:Polycyclic Compounds; D012997:Solvents; D012428:Ruthenium; C012256:coronene