Crystal structure, quantum chemical and Hirshfeld surface analysis of substituted imidazo-thiadiazole-5-carbaldehyde

Abstract

Abstract In the present study, we have reported crystal structure of 6-(4-methoxyphenyl)-2-(naphthalen-1-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (C23H17N3O2S) via single crystal X-ray diffraction. The compound crystallizes in the Triclinic, P 1 ¯ space group. The crystal structure shows intermolecular C – H…O, N – H…N, and π…π interactions. Quantum Theory of Atoms in Molecules (QTAIM) analysis confirmed presence of these interactions with acceptable topological parameters. The PIXEL Coulomb London Pauli (CLP) module was employed to characterize energetics associated with all interactions. Hirshfeld 2D fingerprint plots helped in evaluating intermoleular interactions quantitatively. The molecular electrostatic potential (MEP) was plotted to identify the reaction sites of the molecule. Interestingly, the centrosymmetric molecule exhibits nonlinear optical (NLO) properties calculated using Density Functional Theory (DFT). The mean and hyperpolarizability values are found to be 42.6314 × 10−24 and 11.4248 × 10−30 esu respectively indicating that the compound would be a potential candidate for the NLO applications.