X-ray structure and theoretical studies on a palladium(II) Schiff base complex
Akbari A, Ahmadi M, Takjoo R, Heinemann FW (2013)
Publication Status: Published
Publication Type: Journal article
Publication year: 2013
Journal
Publisher: TAYLOR & FRANCIS LTD
Book Volume: 66
Pages Range: 1866-1875
Journal Issue: 11
DOI: 10.1080/00958972.2013.792334
Abstract
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.
Authors with CRIS profile
Involved external institutions
Payame Noor University (PNU) / دانشگاه پیام نور
Iran, Islamic Republic of (IR)
Ferdowsi University of Mashhad
Iran, Islamic Republic of (IR)
Iran, Islamic Republic of (IR)
Ferdowsi University of Mashhad
Iran, Islamic Republic of (IR)
How to cite
APA:
Akbari, A., Ahmadi, M., Takjoo, R., & Heinemann, F.W. (2013). X-ray structure and theoretical studies on a palladium(II) Schiff base complex. Journal of Coordination Chemistry, 66(11), 1866-1875. https://doi.org/10.1080/00958972.2013.792334
MLA:
Akbari, Alireza, et al. "X-ray structure and theoretical studies on a palladium(II) Schiff base complex." Journal of Coordination Chemistry 66.11 (2013): 1866-1875.
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