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http://dx.doi.org/10.5012/jkcs.2013.57.3.311

Halide (Cl-, Br-, I-) Influence on the Electronic Properties of Macrocyclic Nickel(II) Complexes: Ab-initio DFT Study  

Zarei, Seyed Amir (Department of Chemistry, Faculty of Science, Sanandaj Branch, Islamic Azad University)
Akhtari, Keivan (Department of Physics, Sharif University of Technology)
Hassanzadeh, Keyumars (Department of Chemistry, Faculty of Science, Sanandaj Branch, Islamic Azad University)
Piltan, Mohammad (Department of Chemistry, Faculty of Science, Sanandaj Branch, Islamic Azad University)
Saaidpour, Saadi (Department of Chemistry, Faculty of Science, Sanandaj Branch, Islamic Azad University)
Abedi, Marjan (Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili)
Publication Information
Journal of the Korean Chemical Society / v.57, no.3, 2013 , pp. 311-315 More about this Journal
Abstract
The geometry structures of hexa-coordinated [NiLX]X complexes ($X=Cl^-,\;Br^-,\;I^-$) {L = 8,9,18,19-tetrahydro-7H,17H-dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex.
Keywords
Density functional theory; Nickel(II) complexes; Macrocyclic Schiff base; Halide; Electronic properties;
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