3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide molekülünün geometrik yapısının incelenmesi

Abstract

In this study, the ground state of 3-hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-1,2-dimethylpyridinium iodide [ C 9 H 13 IN 2 O 3 ] (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 (<α>) and the anisotropy of the polarizability (Δα)) properties, Mulliken atomic charges and thermodynamic parameters were investigated using DFT quantum chemical calculations.