Hydrogen bonding interactions on molecular properties of pesticidal compound 4-nitrophthalic acid: experimental density functional theory computations, electron localized function, localized orbital locator analysis and molecular docking scrutiny

• Published in: Spectroscopy letters Vol. 55; no. 5; pp. 362 - 372
• Main Authors: Divya, P., Muthuraja, P., Dhandapani, M., Jothy, V. Bena
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 28.05.2022; Taylor & Francis Ltd
• Subjects: Antiinfectives and antibacterials; Antimicrobial agents; Biological effects; Chemical bonds; Covalent bonds; Density functional theory; Dicarboxylic acids; Docking; Electron density; electron localized function and localized orbital locator analysis; Hydrogen bonding; Methyl parathion; Molecular docking; Molecular properties; NMR; Nuclear magnetic resonance; Pesticides
• ISSN: 0038-7010; 1532-2289
• DOI: 10.1080/00387010.2022.2080227

Nitroaromatic compounds are expansively used in the manufacturing of pharmaceuticals, pesticides, plasticizers, azo dyes and explosives. Nitrophenolic compounds can accumulate in the soil as a result of hydrolysis of several insecticides such asparathion, methyl parathion, and fenitrothion which can cause propitious effects to the biological systems. In optimized geometry hyperconjugation of nitro and dicarboxylic acid groups with the ring system increases the electron density of the aromatic system. Electron localized Function and Localized orbital Locator Analysis has value in a region wherein indicates high localization of electrons due to the presence of covalent bond, a lone pair of electrons or a nuclear shell in that region. In Nuclear Magnetic Resonance analysis signals in highly deshielded region clearly indicates the presence of carboxylic carbon in the compound. From vibrational assignments, broadening and red shifting depicts the level of intermolecular hydrogen bonding. In-vitro antimicrobial activity results clearly reveal that in all the four strains, activity increases with increase in compound concentration and the inhibition of the strains also increases. From both molecular docking and In-vitro Antimicrobial Activity the title compound can be certified that it inhibits antimicrobial activity and it is a pesticide.