Crystal structure, quantum chemical and theoretical charge density analysis of 5‑bromo-2-(4-methylbenzyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4] thiadiazole

Abstract

Abstract The Current study presents a detailed analysis of nature and strength of various intermolecular interactions in the crystal structure of 5‑bromo-2-(4-methylbenzyl)-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4] thiadiazole molecule. The conformation study of molecule shows the 4-methylbenzyl and nitro-phenyl rings are making dihedral angles of 71.71(8) and 4.39(1)° respectively with imidazo thiadiazole mean plane. The crystal structure generated by the interactions of type Br…N, S…O and Br…Br contacts with other additional surrogate interactions in the solid state. The nature and energy coupled with these interactions were obtained by using PIXEL and ab-initio methods. In addition, quantitative evaluation of intermolecular interactions presented using Hirshfeld fingerprint plots. Using Quantum Theory of Atoms in Molecules (QTAIM) analysis with topological parameters, the presence of these weak interactions are analyzed. Further, a complete analysis of weak interactions were performed by means of topological descriptors of theoretical electron density.