Comparison of different theory models and basis sets in the calculations of structures and 13C NMR spectra of [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin.
Comparisons of various density functional theory (DFT) methods at different basis sets in predicting the molecular structures and (13)C NMR spectra for [Pt(en)(CBDCA-O, O')], an analogue of the antitumor drug carboplatin, are reported. DFT methods including B3LYP, B3PW91, mPW1PW91, PBE1PBE, BPV86, PBEPBE, and LSDA are examined. Different basis sets including LANL2DZ, SDD, LANL2MB, CEP-4G, CEP-31G, and CEP-121G are also considered. It is remarkable that the LSDA/SDD level is clearly superior to all of the remaining density functional methods in predicting the structure of [Pt(en)(CBDCA-O, O')]. The results also indicate that the B3LYP/SDD level is the best to predict (13)C NMR spectra for [Pt(en)(CBDCA-O, O')] among all DFT methods.
Gao
Hongwei
H
Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang, 325035, China. gaohongw369@hotmail.com
Wei
Xiujuan
X
Liu
Xuting
X
Yan
Tingxia
T
D000970:Antineoplastic Agents / Q000737:chemistry*; D002247:Carbon Isotopes / Q000737:chemistry; D016190:Carboplatin / Q000031:analogs & derivatives* / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular
D000970:Antineoplastic Agents; D002247:Carbon Isotopes; D056831:Coordination Complexes; C550206:Pt(en)(CBDCA-O,O'); D016190:Carboplatin