Salem El-t. Ashoor^1,, Hana B. Shawish¹

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)(Lee–Yang–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.

Nickel (II) complexes, X-ray, DFT, MO, HOMO, LUMO, FMO