Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material: X-ray crystallography, DFT studies and molecular docking approach

The intriguing properties of organic-inorganic hybrid materials has resulted in the recent upsurge for more effective hybrid materials with diverse activity, harnessing the advantage of the flexibility and structural diversity imposed by these materials. In line with these, the synthesis, crystallography and structural characterization of a novel perchlorate (2,4-dichloroanilinium perchlorate) organic-inorganic hybrid material is reported. The synthesized structure was characterized by FTIR and NMR techniques. Appropriate computational methods were utilized to correlate the experimentally observed spectroscopic properties as well as other molecular electronic properties. The computational studies were achieved at the DFT/M06-2X/6-311 ++ G(2df,2dp) and aug-cc-pVTZ level of theory. For benchmarking purposes, the PWPB95 functional with D3BJ dispersion correction was utilized. Molecular electronic properties such as the frontier molecular orbitals, Natural bond orbital analysis, Hirshfeld surface analysis, and visual study of weak interaction via non-covalent interaction was considered to understand the molecular diversity of the perchlorate cluster. Hybrid materials often poses diverse bio-activities and as such the anti-spasmodic activity of the studied compound is considered by molecular docking approach.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

The synthesis, crystallography, and structural characterization of a novel perchlorate organic-inorganic hybrid material, 2,4-dichloroanilinium perchlorate, are reported in this study. The structure was characterized using FTIR and NMR techniques, and computational methods were employed to correlate experimentally observed spectroscopic properties and molecular electronic properties. The study explored molecular diversity through analysis of frontier molecular orbitals, natural bond orbital analysis, Hirshfeld surface analysis, and non-covalent interaction. Additionally, the anti-spasmodic activity of the compound was evaluated using molecular docking.