{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360004233128737408.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/acs.jctc.5b01137"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01137"}},{"identifier":{"@type":"PMID","@value":"26863511"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One"}],"description":[{"notation":[{"@value":"Solvation of transition metal complexes with water has been one of the fundamental topics in physical and coordination chemistry. In particular, Pt(II) complexes have recently attracted considerable interest for their relation to anticancer activity in cisplatin and its analogues, yet the interaction of the water molecule and the metal center has been obscured. The challenge from a theoretical perspective remains that both the microscopic solvation effect and the dynamical electron correlation (DEC) effect have to be treated simultaneously in a reasonable manner. In this work we derive the analytical gradient for the three-dimensional reference interaction site model Møller-Plesset second order (3D-RISM-MP2) free energy. On the basis of the three-regions 3D-RISM self-consistent field (SCF) method recently proposed by us, we apply a new layer of the Z-vector method to the CP-RISM equation as well as point-charge approximation to the derivatives with respect to the density matrix elements in the RISM-CPHF equation to remarkably reduce the computational cost. This method is applied to study the interaction of H2O with the d(8) square planar transition metal complexes in aqueous solution, trans-[Pt(II)Cl2(NH3)(glycine)] (1a), [Pt(II)(NH3)4](2+) (1b), [Pt(II)(CN)4](2-) (1c), and their Pd(II) analogues 2a, 2b, and 2c, respectively, to elucidate whether the usual H2O interaction through O atom (O-ahead mode) or unusual one through H atom (H-ahead mode) is stable in these complexes. We find that the interaction energy of the coordinating water and the transition metal complex changes little when switching from gas to aqueous phase, but the solvation free energy differs remarkably between the two interaction modes, thereby affecting the relative stability of the H-ahead and O-ahead modes. Particularly, in contrast to the expectation that the O-ahead mode is preferred due to the presence of positive charges in 1b, the H-ahead mode is also found to be more stable. The O-ahead mode is found to be more stable than the H-ahead one only in 2b. The energy decomposition analysis (EDA) at the 3D-RISM-MP2 level revealed that the O-ahead mode is stabilized by the electrostatic (ES) interaction, whereas the H-ahead one is mainly stabilized by the DEC effect. The ES interaction is also responsible for the difference between the Pd(II) and Pt(II) complexes; because the electrostatic potential is more negative along the z-axis in the Pt(II) complex than in the Pd(II) one, the O-ahead mode prefers the Pd(II) complexes, whereas the H-ahead becomes predominant in the Pt(II) complexes."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380004233128737408","@type":"Researcher","foaf:name":[{"@value":"Shinji Aono"}],"jpcoar:affiliationName":[{"@value":"Fukui\rInstitute for Fundamental Chemistry, Kyoto University, Nishihiraki-cho,\rTakano, Sakyo-ku, Kyoto 606-8103, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1420845751159968768","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"20732043"},{"@type":"NRID","@value":"1000020732043"},{"@type":"ORCID","@value":"0000-0003-0188-0794"},{"@type":"NRID","@value":"9000256481801"},{"@type":"NRID","@value":"9000404094791"},{"@type":"NRID","@value":"9000345325282"},{"@type":"NRID","@value":"9000369745992"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/tmori"}],"foaf:name":[{"@value":"Toshifumi Mori"}],"jpcoar:affiliationName":[{"@value":"Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan"},{"@value":"School\rof Physical Sciences, The Graduate University for Advanced Studies, Okazaki, Aichi 444-8585, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233128737410","@type":"Researcher","foaf:name":[{"@value":"Shigeyoshi Sakaki"}],"jpcoar:affiliationName":[{"@value":"Fukui\rInstitute for Fundamental Chemistry, Kyoto University, Nishihiraki-cho,\rTakano, Sakyo-ku, Kyoto 606-8103, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"15499618"},{"@type":"EISSN","@value":"15499626"}],"prism:publicationName":[{"@value":"Journal of Chemical Theory and Computation"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2016-02-26","prism:volume":"12","prism:number":"3","prism:startingPage":"1189","prism:endingPage":"1206"},"reviewed":"false","url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01137"}],"createdAt":"2016-02-10","modifiedAt":"2023-04-22","project":[{"@id":"https://cir.nii.ac.jp/crid/1040000781862739328","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"15K17813"},{"@type":"JGN","@value":"JP15K17813"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15K17813/"}],"notation":[{"@language":"ja","@value":"タンパク質の動的構造と機能発現ダイナミクスの分子論的解明"},{"@language":"en","@value":"Molecular study of the heterogeneous dynamics behind structure and function in proteins"}]},{"@id":"https://cir.nii.ac.jp/crid/1040282256800102656","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"15H00940"},{"@type":"JGN","@value":"JP15H00940"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-15H00940/"}],"notation":[{"@language":"ja","@value":"金属間多重結合錯体のδ型ｄ軌道による感応性発現メカニズムと触媒作用の理論研究"}]},{"@id":"https://cir.nii.ac.jp/crid/1040282256806096384","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"15H03770"},{"@type":"JGN","@value":"JP15H03770"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15H03770/"}],"notation":[{"@language":"ja","@value":"遷移金属複合系の電子状態制御と構造、物性、反応の理論的研究"},{"@language":"en","@value":"Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050018042603013120","@type":"Article","resourceType":"学術雑誌論文(journal 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Method and application to the hydrogen fluoride dimer"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699996171788032","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Efficient treatment of solvation shells in 3D molecular theory of solvation"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699996391427968","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"QM/MM studies of cisplatin complexes with DNA dimer and octamer"}]},{"@id":"https://cir.nii.ac.jp/crid/1361981468564140800","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Density functional theory of nonuniform polyatomic systems. II. 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