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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 3
JKCSEZ 57(3)
June 20, 2013 

 
Title
Halide (Cl-, Br-, I-) Influence on the Electronic Properties of Macrocyclic Nickel(II) Complexes: Ab-initio DFT Study
Author
Seyed Amir Zarei*, Keivan Akhtari, Keyumars Hassanzadeh, Mohammad Piltan, Saadi Saaidpour, Marjan Abedi
Keywords
Density functional theory, Nickel(II) complexes, Macrocyclic Schiff base, Halide, Electronic properties
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.
Page
311 - 315
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