Journal of Coordination chemistry, ( ISI ), Volume (66), No (11), Year (2013-6) , Pages (1866-1875)

Title : ( X-ray structure and theoretical studies on a palladium(II) Schiff base complex )

Authors: Alireza Akbari , Reza Takjoo , Mehdi Ahmadi , Frank W. Heinemann ,

Citation: BibTeX | EndNote

Treatment of N,N′-bis(salicylidene)-1,2-cyclohexanediamine (H2L) with PdCl2 in the presence of triethylamine afforded [Pd(N2O2)]. Recrystallization in chloroform and acetonitrile (1 : 1) gave suitable crystals for X-ray crystallography. The solid-state structure shows that the environment around palladium is square planar. The structural parameters of the molecule obtained by density functional theory (DFT) calculation in the gas phase and by X-ray diffraction are compared. The Pd(II) Schiff base complex adopts planar geometry by DFT calculation. The coordination site structural parameters, which are obtained from geometry optimization calculation, are close to those from X-ray crystallographic data. The spectral properties such as vibrational frequencies, chemical shifts, electronic excitation and the natural bond orbital analyses of Pd(Salen) are calculated, analyzed and compared with experimental data.

Keywords

Palladium(II) complex; Crystal structure; Schiff base; DFT
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@article{paperid:1035061,
author = {Alireza Akbari and Takjoo, Reza and Mehdi Ahmadi and Frank W. Heinemann},
title = {X-ray structure and theoretical studies on a palladium(II) Schiff base complex},
journal = {Journal of Coordination chemistry},
year = {2013},
volume = {66},
number = {11},
month = {June},
issn = {0095-8972},
pages = {1866--1875},
numpages = {9},
keywords = {Palladium(II) complex; Crystal structure; Schiff base; DFT calculation},
}

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%0 Journal Article
%T X-ray structure and theoretical studies on a palladium(II) Schiff base complex
%A Alireza Akbari
%A Takjoo, Reza
%A Mehdi Ahmadi
%A Frank W. Heinemann
%J Journal of Coordination chemistry
%@ 0095-8972
%D 2013

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