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DFT study of the structure and spectral behavior of new pt(II) complexes with 5‐methyl‐5(4‐pyridyl)hydantoin
Author(s) -
Bakalova Adriana,
Varbanov Hristo,
Stanchev Stancho,
Ivanov Darvin,
Jensen Frank
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21890
Subject(s) - hydantoin , chemistry , computational chemistry , raman spectroscopy , platinum , ligand (biochemistry) , rational design , metal , density functional theory , quantum chemical , stereochemistry , molecule , organic chemistry , materials science , nanotechnology , biochemistry , physics , receptor , optics , catalysis
Platinum complexes are a great interest of study, because of the antitumor activity and the clinical use of some of them in the recent anticancer chemotherapy. In many cases, computational studies can be very useful for predicting the structure and some physicochemical properties of metal complexes. Theoretical calculations can also be used for the rational design of new complexes with optimal ratio: antitumor activity/toxicity. The geometry of three new Pt(II) complexes with general formula cis ‐[PtL 2 X 2 ] (where L is 5‐methyl‐5(4‐pyridyl)hydantoin and X = Cl − , Br − , I − ) and of the free organic ligand were optimized using the hybrid DFT method B3LYP with LAN2DZ basis sets. The results were in very good correlation with the data of similar compounds from the literature. The same DFT method was used for the study of their spectral behavior, by reproducing their IR and Raman spectra and comparing them with experimental data. In addition, the distribution of charges by ESP analysis was calculated. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009