title: A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes.
abstract: The potential energy surfaces of the reactions of organometallic arene complexes of the type [(η (6)-arene)M(II)(pic)Cl] (where pic = 2-picolinic acid, M = Ru or Os) were examined by a DFT computational study. Among the seven density functional methods, hybrid exchange functional B3LYP outperforms the others to explain the aquation of the complexes. The reactions and binding energies of Ru(II) and Os(II) arene complexes with both 9EtG and 9EtA were studied to gain insight into the reactivity of these types of organometallic complexes with DNA. The obtained data rationalize experimental observation, contributing to partly understanding the potential biological and medical applications of organometallic complexes.
authors.affiliation: College of Chemistry and Life Science, Guangdong University of Petrochemical Technology, Maoming, 525000, People's Republic of China, wanghlu@mail2.sysu.edu.cn.
authors.forename: Hanlu
authors.initials: H
authors.lastname: Wang
authors.forename: Xingye
authors.initials: X
authors.lastname: Zeng
authors.forename: Rujin
authors.initials: R
authors.lastname: Zhou
authors.forename: Cunyuan
authors.initials: C
authors.lastname: Zhao
mesh_terms: D000225:Adenine / Q000031:analogs & derivatives / Q000737:chemistry; D000970:Antineoplastic Agents / Q000737:chemistry*; D045744:Cell Line, Tumor; D006147:Guanine / Q000031:analogs & derivatives / Q000737:chemistry; D006801:Humans; D009942:Organometallic Compounds / Q000737:chemistry*; D009992:Osmium / Q000737:chemistry*; D010848:Picolinic Acids / Q000737:chemistry; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D009942:Organometallic Compounds; D010848:Picolinic Acids; D009992:Osmium; D006147:Guanine; D012428:Ruthenium; D000225:Adenine; C030614:picolinic acid
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