Analysis on molecular, spectroscopic and electronic behavior of 4,4 '-(butane-1,4-diyl)bis(14(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, H-1 NMR and C-13 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. (C) 2018 Elsevier B.V. All rights reserved.