Molecular structure investigation of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide molecule

Abstract

In this study, the ground state of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide [C9H13IN2O3] (1A) molecule of the theoretical molecular structure were performed by using Gaussian 09 program. B3LYP levels of density functional theory with the LanL2DZ basis set have been used to perform above-mentioned calculations. The molecular structure of 1A molecule was determined and the vibrational properties were investigated. In addition, the molecular frontier orbital (HOMO-LUMO) energies, the electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), nonlinear optical (the mean polarizability () and the anisotropy of the polarizability (Δα)) properties, Mulliken atomic charges and thermodynamic parameters were investigated using DFT quantum chemical calculations.

Keywords

• 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1
• 2-dimethylpyridinium iodide
• DFT/B3LYP
• HOMO and LUMO energies