Synthesis, X-Ray Structural, Characterization, NLO, MEP, NBO, and HOMO–LUMO Analysis Using DFT Study of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) Dihydrate

Abstract

A suitable single crystal of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C₃₀H₃₈N₄O₁₄Co,(I). 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 the x-ray structure analysis of current study, which consists of a six-coordinate Co atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound which has been characterized by IR, UV, and single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group C 2/c with a = 27.9402(15) Å, b = 8.6005(3)Å, c = 14.7921(9)Å, α = 90°, β = 108.849(4)°, and γ = 90°, Z = 4. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO), and natural bond analysis (NBO) for the title molecule are also described from the computational process.

Keywords:

• Density functional theory (DFT)
• frontier molecular orbitals
• molecular electrostatic potential (MEP)
• nicotinamide
• nonlinear optical properties (NLO)
• X-ray analysis

Acknowledgment

The authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).