Conformational and vibrational study of cis-diamminedichloropalladium(ii)

文献情報

出版日 2010-09-27

DOI 10.1039/C0CP00957A

インパクトファクター 3.676

著者

Sónia M. Fiuza, Ana M. Amado, Maria P. M. Marques, Luis A. E. Batista de Carvalho

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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