Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)]:: A DFT study

被引：6
|
作者：
Treu-Filho, Oswaldo [1 ]
Pinheiro, Jose C. [2 ]
de Souza, Rodrigo A. [1 ]
Kondo, Rogerio T. [3 ]
de Paula Ferreira, Raimundo D. [2 ]
de Figueiredo, Antonio F. [2 ]
Mauro, Antonio E. [1 ]
机构：
[1] UNESP, Inst Quim Araraquara, BR-14801970 Araraquara, SP, Brazil
[2] UFPA, Lab Quim Teor & Comp, Dept Quim, Ctr Ciencias Exatas & Nat, BR-66075110 Belem, Para, Brazil
[3] Univ Sao Paulo, Ctr Informat Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
来源：
INORGANIC CHEMISTRY COMMUNICATIONS | 2007年 / 10卷 / 12期
基金：
巴西圣保罗研究基金会;
关键词：
palladium(II); N; '-tetramethylethylenediamine; infrared spectrum; molecular structure; DFT;
D O I：
10.1016/j.inoche.2007.09.017
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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.
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页码：1501 / 1504
页数：4
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