Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45104
Title: Conformational and vibrational study of cis-diamminedichloropalladium(ii)
Authors: Fiuza, Sónia M. 
Amado, Ana M. 
Santos, Hélio F. Dos 
Marques, Maria P. M. 
Carvalho, Luis A. E. Batista de 
Keywords: Antineoplastic Agents; Coordination Complexes; Models, Molecular; Quantum Theory; Molecular Conformation; Vibration
Issue Date: 2010
Serial title, monograph or event: Physical Chemistry Chemical Physics
Volume: 12
Issue: 42
Abstract: A conformational and vibrational analysis of cis-diamminedichloropalladium(ii) (cDDPd) is reported. Several theoretical methods (from Hartree-Fock to Møller-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 were tested for obtaining the best scaling schemes of the vibrational modes 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 vibrational spectra. Finally, a complete assignment of the cDDPd vibrational spectra is presented.
URI: http://hdl.handle.net/10316/45104
Other Identifiers: 10.1039/c0cp00957a
DOI: 10.1039/c0cp00957a
Rights: openAccess
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais

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