Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45127
Title: Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study
Authors: Amado, Ana M. 
Fiuza, Sónia M. 
Marques, Maria P. M. 
Batista de Carvalho, Luis A. E. 
Keywords: Antineoplastic Agents; Cisplatin; Neutrons; Scattering, Radiation; Spectrum Analysis, Raman; X-Ray Diffraction
Issue Date: 2007
Serial title, monograph or event: The Journal of Chemical Physics
Volume: 127
Issue: 18
Abstract: A conformational and vibrational analysis of cisplatin [cis-diamminedichloro-platinum(II)] (cDDP) is reported. Several theory methods (from Hartree-Fock to Moller-Plesset and density functional theory) combined with different all-electron basis sets are evaluated, in view of determining the best suited strategy for accurately representing this molecule. This choice is based on the best compromise between accuracy and computational requirements. Different scaling models of the cDDP vibrational modes were tested for obtaining the best scaling factors to be used in this type of inorganic systems. The structural parameters and vibrational results predicted by the calculations are compared with the corresponding experimental data, namely, x-ray structure, and Raman and inelastic neutron scattering spectra. Finally, a complete assignment of the cDDP vibrational spectra is presented.
URI: http://hdl.handle.net/10316/45127
Other Identifiers: 10.1063/1.2787528
DOI: 10.1063/1.2787528
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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