Synthesis, X-ray structural characterization, NLO, MEP, NBO and HOMO-LUMO analysis using DFT study of Zn(II)bis(3,4 dimethoxybenzoate) bis(nicotinamide) dihydrate

Abstract

A single crystal of Zn(II) bis(3,4 dimethoxybenzoate) bis(nicotinamide) dihydrate, formulated as C30H38N4O14 Zn, (I) has been obtained. According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by X-ray structure analysis of the current study, which consists of a six-coordinate Zn atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound crystallizes in the monoclinic space group C 2/c with a = 27.9248(18) angstrom, b = 8.5941(4) angstrom, c = 14.8344(11) angstrom, alpha = 90 degrees, beta = 108.651(5)degrees, gamma = 90, Z = 4. The molecular structure and geometry were also optimized using the B3LYP density functional theory method employing the 6-31G (d) basis set. Molecular electrostatic potential, frontier molecular orbital analysis, nonlinear optical properties and natural bond analysis for the title molecule are also described from the computational process.