title: Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics.
abstract: The ligand exchange process of cis-platin in aqueous solution was studied using RISM-SCF-SEDD (reference interaction site model-self-consistent field with spatial electron density distribution) method, a hybrid approach of quantum chemistry and statistical mechanics. The analytical nature of RISM theory enables us to compute accurate reaction free energy in aqueous solution based on CCSD(T), together with the microscopic solvation structure around the complex. We found that the solvation effect is indispensable to promote the dissociation of the chloride anion from the complex.
authors.affiliation: Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
authors.forename: Daisuke
authors.initials: D
authors.lastname: Yokogawa
authors.forename: Kohei
authors.initials: K
authors.lastname: Ono
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Sato
authors.forename: Shigeyoshi
authors.initials: S
authors.lastname: Sakaki
mesh_terms: D002945:Cisplatin / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012996:Solutions; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D012996:Solutions; D014867:Water; D002945:Cisplatin