Title of article :
Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)]: A DFT study
Author/Authors :
Oswaldo Treu-Filho، نويسنده , , José C. Pinheiro، نويسنده , , Rodrigo A. de Souza، نويسنده , , Rogério T. Kondo، نويسنده , , Raimundo D. de Paula Ferreira، نويسنده , , Antônio F. de Figueiredo، نويسنده , , Antonio E. Mauro، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
Abstract :
Theoretical molecular structures of the complexes cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)] (tmen = N,N,N′,N′-tetramethylethylenediamine) were investigated using B3LYP/DFT method. The calculated molecular parameters, bond distances and angles, revealed a square-planar geometry around the metallic center for both compounds with the azide being linear. The theoretical infrared spectra of C1 symmetry (electronic state 1A) of the compounds are in agreement with the experimental data.
Keywords :
N , Palladium(II) , N , N?-tetramethylethylenediamine , Infrared spectrum , Molecular structure , N? , DFT
Journal title :
Inorganic Chemistry Communications
Journal title :
Inorganic Chemistry Communications
