Analysis on molecular, spectroscopic and electronic behavior of 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one): A theoretical approach

Abstract

In this study, 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one) was synthesized and characterized by FT-IR, 1H NMR and 13C NMR. In addition, quantum chemical calculations of the structure, vibrational frequencies, gauge including atomic orbital 1H and 13C chemical shift values were carried out using the density functional B3LYP method with the 6-311++G(d,p) basis set. To investigate nonlinear optical properties of the compound, the dipole moment, the polarizability and the first hyperpolarizability were computed using the density functional B3LYP and Hartree-Fock methods with the 6-311++G(d,p) basis set. Besides, density functional theory calculations of the molecular electrostatic potential, frontier orbitals and atomic charges of the compound were carried out at the B3LYP/6-311++G(d,p) level of theory.