Conformational and vibrational study of cis-diamminedichloropalladium(II)

• Published in: Physical chemistry chemical physics : PCCP Vol. 12; no. 42; pp. 14309 - 14321
• Main Authors: FIUZA, Sónia M, AMADO, Ana M, DOS SANTOS, Hélio F, MARQUES, Maria P. M, BATISTA DE CARVALHO, Luis A. E
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 14.11.2010
• Subjects: Antineoplastic Agents - chemistry; Chemistry; Coordination Complexes - chemistry; Exact sciences and technology; General and physical chemistry; Models, Molecular; Molecular Conformation; Quantum Theory; Vibration; Vibrational transition; Vibrational analysis; Experimental data; Conformational analysis; Theoretical study; Density functional method; Calculation; Models; X ray; Vibrational mode; Structure; Electrons
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c0cp00957a

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.