Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone

Abstract

Benzothiazole based hydrazone was synthesised and characterised using FT-IR, 1H NMR & X-ray studies. The ground state geometry for the synthesised compound was predicted using density functional theory (DFT). The theoretically predicted structural parameters were found to be in close agreement with the experimentally determined. Intermolecular interactions present in the molecule were quantified using Hirshfeld surface analysis. Global reactivity descriptors were predicted to access the information related with the stability and reactivity of the molecule which shows the soft nature of the molecule. The sites available for electrophilic and nucleophilic attack were explored using local based descriptors in the form of condensed Fukui function. Hyperconjugative interactions present in the molecule were also quantified using Natural bond orbital (NBO) analysis of the molecule. Electrophilicity based charge transfer (ECT) study was done with DNA base pairs in order to explore the direction of charge transfer in the molecule