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Computational Research(CEASE PUBLICATION) Vol. 1(2), pp. 19 - 26
DOI: 10.13189/cr.2013.010201
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Comparative Analysis of the Ni (II) Complex of the N, N'-Bis-(4-Hydroxysalicylidene)-1, 2-Diaminoethane: Combined Experimental and Theoretical Study (DFT/ PW91)

A. Akbari^*, Z. Alinia
Department of Chemistry, Payeme Noor University (PNU), Tehran, Iran

ABSTRACT

This study deals with the identi铿乧ation of the title compound, Ni (II) complex, by means of quantum chemical calculations. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, ultraviolet鈥搗isible (UV鈥搗is) spectrum of the title molecule in the ground state were evaluated using density functional theory (DFT) with the standard PW91 method using the ADF package. The results show that the obtained optimized geometric parameters (bond lengths, bond angles and dihedral angles) and vibrational frequencies were observed to be in good agreement with the available experimental results. Moreover, the calculation of the electronic spectrum was compared with the experimental ones.

KEYWORDS
DFT Calculations, PW91, Vibrational Frequencies, Electronic Spectra, ADF

Cite This Paper in IEEE or APA Citation Styles
(a). IEEE Format:
[1] A. Akbari , Z. Alinia , "Comparative Analysis of the Ni (II) Complex of the N, N'-Bis-(4-Hydroxysalicylidene)-1, 2-Diaminoethane: Combined Experimental and Theoretical Study (DFT/ PW91)," Computational Research(CEASE PUBLICATION), Vol. 1, No. 2, pp. 19 - 26, 2013. DOI: 10.13189/cr.2013.010201.

(b). APA Format:
A. Akbari , Z. Alinia (2013). Comparative Analysis of the Ni (II) Complex of the N, N'-Bis-(4-Hydroxysalicylidene)-1, 2-Diaminoethane: Combined Experimental and Theoretical Study (DFT/ PW91). Computational Research(CEASE PUBLICATION), 1(2), 19 - 26. DOI: 10.13189/cr.2013.010201.