title: Density functional theory calculations on the molecular structures and vibration spectra of platinum(II) antitumor drugs.
abstract: A comparison of six density functional theory (DFT) methods and six basis sets for predicting the molecular structures and vibration spectra of cisplatin is reported. The theoretical results are discussed and compared with the experimental data. It is remarkable that LSDA/SDD level is clearly superior to all the remaining density functional methods (including mPW1PW) in predicting the structures of cisplatin. Mean deviation between the calculated harmonic and observed fundamental vibration frequencies for each method is also calculated. The results indicate that PBE1PBE/SDD is the best method to predict all frequencies on average for cisplatin molecule in DFT methods.
authors.affiliation: Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang, China. gaohongw369@hotmail.com
authors.forename: Hongwei
authors.initials: H
authors.lastname: Gao
authors.forename: FengYi
authors.initials: F
authors.lastname: Xia
authors.forename: ChangJiang
authors.initials: C
authors.lastname: Huang
authors.forename: Kuangfei
authors.initials: K
authors.lastname: Lin
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D002945:Cisplatin / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D010984:Platinum / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods; D014732:Vibration
chemical_list: D000970:Antineoplastic Agents; D010984:Platinum; D002945:Cisplatin