Journals Information
Computational Research(CEASE PUBLICATION) Vol. 1(2), pp. 27 - 33
DOI: 10.13189/cr.2013.010202
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DFT calculations on N,N'-1,2-Cyclohexylene-bis (2-Hydroxyacetophenonylideneimine) and Its Ni(II) Complex
Alireza Akbari*, Majid Jalili Rasti
Department of Chemistry, Payame Noor University, 19395-4697 Tehran, Iran
ABSTRACT
The N,N鈥�-1,2-cyclohexylenebis (2-hydroxyacetophenonylideneimine) Ligand (H2L) was synthesized by condensing 1,2-diaminocyclohexane with 2-hydroxyacetophenone in ethanol as solvent. Preparation of the related complex was carried out using Ni (OAc)2 in the methanol as solvent. The composition and properties of the ligand and its complex were established by elemental analysis, molar conductance and FTIR, and UV/Vis spectrophotometery. The fully optimized geometries were calculated using ADF 2009.01 package. A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of mentioned Schiff base and its Ni(II) complex. The pw91 functional method invoking DZP basis set were used in all calculations. The optimized geometric bond lengths and bond angles were showed good agreement with the reported experimental values. The calculated HOMO and LUMO energies were showed that the charge transfer occured within the molecule. The UV absorption spectrum was recorded in methanol and compared with the calculated one in gas phase, as well using DFT/DZP basis set.
KEYWORDS
DFT Calculations, PW91, Vibrational Frequencies, Electronic Spectra, Schiff Base, ADF
Cite This Paper in IEEE or APA Citation Styles
(a). IEEE Format:
[1] Alireza Akbari , Majid Jalili Rasti , "DFT calculations on N,N'-1,2-Cyclohexylene-bis (2-Hydroxyacetophenonylideneimine) and Its Ni(II) Complex," Computational Research(CEASE PUBLICATION), Vol. 1, No. 2, pp. 27 - 33, 2013. DOI: 10.13189/cr.2013.010202.
(b). APA Format:
Alireza Akbari , Majid Jalili Rasti (2013). DFT calculations on N,N'-1,2-Cyclohexylene-bis (2-Hydroxyacetophenonylideneimine) and Its Ni(II) Complex. Computational Research(CEASE PUBLICATION), 1(2), 27 - 33. DOI: 10.13189/cr.2013.010202.