title: Theoretical studies of molecular structures and properties of platinum (II) antitumor drugs.
abstract: The molecular structure and vibration spectra of carboplatin were investigated by the different density functional models (mPW1PW, BPV86, HCTH, PBEPBE, LSDA and PBE1PBE) using several basis sets including LANL2DZ, SDD, LANL2MB, CEP-4G, CEP-31G and CEP-121G. The results indicate that LSDA/SDD and LSDA/LANL2DZ levels are clearly superior to all the remaining density functional methods in predicting the structures of carboplatin. Mean absolute deviation between the calculated harmonic and observed fundamental vibration frequencies for each method indicates that PBE1PBE/CEP-121G and PBE1PBE/SDD methods are sufficient to predict vibration spectrum of carboplatin comparing with other DFT methods.
authors.affiliation: Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang 325035, China. gaohongw369@hotmail.com
authors.forename: Hongwei
authors.initials: H
authors.lastname: Gao
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D016190:Carboplatin / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D000970:Antineoplastic Agents; D016190:Carboplatin