eng Science and Education Publishing Physics and Materials Chemistry 2372-7101 2015-07-15 3 1 7 11 10.12691/pmc-3-1-2 PMC2015312 article Salem El-t. Ashoor salem-ashoor@misuratau.edu.ly 1 Hana B. Shawish 1 Chemistry Department, Faculty of Science, Misurata University, LIBYA 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)Å, α = 74.17, β = 70.92 (5), γ = 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)(LeeèCYang-Parr) 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. http://pubs.sciepub.com/pmc/3/1/2/pmc-3-1-2.pdf Nickel (II) complexes X-ray DFT MO HOMO LUMO FMO