Experimental and theoretical studies of compound containing functional groups such as hydrazone and oxime

Abstract

(2Z,3E)-3-(((E)-3-Ethoxy-2-Hydroxybenzylidene)Hydrazineylidene) Butan-2-One Oxime (1) has been synthesized and characterized by using some spectroscopic methods and single crystal X-ray diffraction. The organic molecule was optimized by Density Functional Theory (DFT) with 6-311G(d, p) and B3LYP/6-31G basis sets. Besides experimental studies, the optimized structure, vibrational parameters, molecular orbital energies, thermodynamic properties, ionization energy, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been inquired by using computational chemical methods. The HOMO and LUMO energies were calculated by time-dependent TD-DFT. The experimental results of the compound have been compared with theoretical results and it is found to show good agreement with calculated values. Single crystal X-ray results show that 1 crystallizes in the monoclinic system, space group P21/c with a = 4.4209(3) Å, b = 23.4245(14) Å, c = 13.6546(10) Å, ? = 90°, ? = 107.635(5)°, ? = 90°, V = 1347.58(16)Å3 and z = 4. © 2018 Nova Science Publishers, Inc.