Structural Investigation of a Hydrazide Derivate Compound Including Pyridine Ring

Abstract

– Hydrazides have a variety of applications in different fields, including pharmaceuticals, agrochemicals, and materials science. In the pharmaceutical industry, hydrazides are widely used as intermediates in the synthesis of various drugs. They exhibit a range of biological activities, such as anticancer, antibacterial, antiviral, and anti-inflammatory properties. Theoretical calculations provide predictions about the molecular groups to be synthesized by determining the chemical activities of the molecules and by predetermining the electrophilic and nucleophilic regions. For this reason, Density Functional Theory (DFT), which is the most preferred chemical calculation method in the literature, was preferred in this study. (E)-N'-(4-methylbenzylidene)isonicotinohydrazide compound was optimized using the B3LYP model and the 6-311G(d,p) base set to obtain the most stable state of the molecule. In addition, the stability of the optimized structure with frontier orbitals (HOMO and LUMO) and its susceptibility to chemical activity were investigated. With chemical activity parameters, kinetic stability, and chemical stability were determined. In addition to these, electron-rich and electron-poor regions were determined by molecular electrostatic potential (MEP) analysis. The popularity of Hirshfeld surface analysis has grown within the fields of materials science, crystal engineering, and computational chemistry, as it provides a robust tool for comprehending the intermolecular interactions and packaging in molecular crystals, as well as predicting material properties. In this study, the Hirshfeld surface was analyzed to investigate the intermolecular interactions that control the supramolecular structure. The results indicate that H···H (42%) contacts are the most significant interactions, whereas C···H (29%), O···H (13%), and N···H (12%) interactions are less notable.