Current time in Korea 00:27 Oct 21 (Wed) Year 2020 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(JKCS) > Archives

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 

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