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KMID : 1059520130570030311
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Journal of the Korean Chemical Society
2013 Volume.57 No. 3 p.311 ~ p.315
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Halide (Cl-, Br-, I-) Influence on the Electronic Properties of Macrocyclic Nickel(II) Complexes: Ab-initio DFT Study
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Zarei Seyed Amir
Akhtari Keivan
Hassanzadeh Keyumars
Piltan Mohammad
Saaidpour Saadi
Abedi Marjan
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Abstract
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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.
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KEYWORD
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Density functional theory, Nickel(II) complexes, Macrocyclic Schiff base, Halide, Electronic properties
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