QUANTUM CHEMICAL INVESTIGATION OF SELECTED PESTICIDES ADSORPTION OVER SULFONYL HYDRAZIDE BASED ADSORBENTS

Abstract

Pesticides are frequently used chemicals that control organisms like insects and fungi. A pesticide is a chemical used to remove, deter, or decrease any animal, microbial, or plant pest. Pesticides are frequently chemical agents, but they can also be organic or material agents. A lot of individuals erroneously think that insecticides are pesticides. However, there are other insecticides whose calculated pests do not cover insects. In this work we have investigated the adsorption potential of three selected sulphonyl hydrazides derivatives SH1-SH2 against some selected pesticides i.e. Quintozene, pentachlorophenol (PCP) and Chlorothalonil (CT) which are commonly used in swat region of KP, Pakistan. The title study were carried out through computational chemistry and modeling via Density Functional Theory (DFT) by using B3LYP level of theory with 6-311G(d,p) basis sets. According to our investigation the adsorption mechanism were based on hydrogen bonding and weak Vander Waal forces. The adsorption energies are 6.4-9.38 kcal.mol^-1. This study reveles that the complexes with two pesticides coordinated to sulphonyl-hydrazides are more stable than their corresponding substrates and the complex with one molecule of pesticide. Our theoretical findings are good explanation for experimental researchers and we believe that these derivatives will be best adsorbents in future.