Synthesis, characterization and Quantum Chemical Calculations of 2-chloroacetamido -5-(2-chloroacetamido-1, 3, 4-thiadiazolyl)-1, 3, 4-Thiadiazole Derivatives

Abstract

2-chloroacetamido-5-(2-chloroacetamido-1,3, 4-thiadiazolyl)-1,3, 4-Thiadiazole, bis(2-chloroacetamido-1,3,4-thiadiazolyl)methane, 1,4-di(2-chloroacetamido -1,3,4- thiadiazolyl) benzene were synthesized, and molecular characterizations was carried out by the elemental analyses. Experimentally obtained 1H NMR and FT-IR spectroscopic data were supported by DFT calculations using B3LYP/cc-pvtz method. Electronic parameters such as electronegativity, chemical hardness, polarizability and dipole moment were also calculated and analyzed. Experimental data of the compounds were compared with theoretical results. Intramolecular interactions of Cl−NH and S−O were performed using Bader's QTAIM approach.