Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)]: A DFT study |
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| Authors: | Oswaldo Treu-Filho, Jos C. Pinheiro, Rodrigo A. de Souza, Rog rio T. Kondo, Raimundo D. de Paula Ferreira, Ant nio F. de Figueiredo,Antonio E. Mauro |
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| Affiliation: | aInstituto de Química de Araraquara, UNESP, C.P. 355, 14801-970 Araraquara, SP, Brazil;bLaboratório de Química Teórica e Computacional, Departamento de Química, Centro de Ciências Exatas e Naturais, UFPA, CP 101101, 66075-110 Belém, PA, Amazônia, Brazil;cSeção de Suporte, Centro de Informática de São Carlos, USP, C.P. 780, 13560-970 São Carlos, SP, Brazil |
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| 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. |
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| Keywords: | Palladium(II) N,N,N′ ,N′ -Tetramethylethylenediamine Infrared spectrum Molecular structure DFT |
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