Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)]: A DFT study

Treu-Filho, Oswaldo; Pinheiro, Jose C.; de Souza, Rodrigo A.; Kondo, Rogerio T.; de Paula Ferreira, Raimundo D.; de Figueiredo, Antonio F.; Mauro, Antonio Eduardo

Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/31833

Title:

Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)]: A DFT study

Author(s):

Institution:

Universidade Estadual Paulista (UNESP)
Universidade Federal do Pará (UFPA)
Universidade de São Paulo (USP)

ISSN:

1387-7003

Abstract:

Theoretical molecular structures of the complexes cis-[PdCl2(tmen)] and cis-[Pd(N-3)(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 C, symmetry (electronic state (1)A) of the compounds are in agreement with the experimental data. (C) 2007 Elsevier B.V. All rights reserved.

Issue Date:

1-Dec-2007

Citation:

Inorganic Chemistry Communications. Amsterdam: Elsevier B.V., v. 10, n. 12, p. 1501-1504, 2007.

Time Duration:

1501-1504

Publisher:

Elsevier B.V.

Keywords:

palladium(II)
N,N,N ',N '-tetramethylethylenediamine
infrared spectrum
molecular structure
DFT

Source:

http://dx.doi.org/10.1016/j.inoche.2007.09.017

URI:

Access Rights:

Acesso restrito

Type:

outro

Source:

http://repositorio.unesp.br/handle/11449/31833

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