@article{pmc2015312,
author={{Ashoor, Salem El-t. and Shawish, Hana B.},
title={Synthesis, X-Ray Crystallography and DFT Studies of Ni(II) Complex with Tetradentate},
journal={Physics and Materials Chemistry},
volume={3},
number={1},
pages={7--11},
year={2015},
url={http://pubs.sciepub.com/pmc/3/1/2},
issn={2372-7101},
abstract={The paper presents a combined experimental and computational study of new compound {Bis(2R)-2-hydroxy-3-(iminomethyl)cyclohexaol}benzene Nickel(II) complex. The structure of consists of isolated neutral molecules in which the nickel (II) center atom is situated in a slightly distorted square-planar surrounding, the complex was found as monoclinic space group P-1 with a = 12.133 (6), b=15.017 (7), c =15.393(7)?, ¦Á = 74.17, ¦Â = 70.92 (5), ¦Ã = 70.08 and Z = 4. The complex has been characterized via single-crystal X-ray diffraction and then the conformation of the molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with generalised gradient approximation (Becke)(Lee¨CYang¨CParr) GGA BLYP level of theory often being used to obtain more exact results and TZP basis sets, frontier molecular orbitals (FMO) were investigated theoretically. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis shown the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital LUMO.},
doi={10.12691/pmc-3-1-2}
publisher={Science and Education Publishing}
}