A theoretical study of 3-(3,4-dichlorophenyl)-1,1-dimethyl urea and protonated forms are specified to rationalize experimental results on electrostatic interactions in the herbicide models, to describe structural changes taking place between gaseous and aqueous solution. It was found that its multibasicstructuresuggests us three sites of protonation. Calculations have been performed on neutral and protonated forms using DFT with functional B3LYP. Characterization of electronic parameters and molecular density has been studied. To determine the reactive sites, we are interested in the local and global reactivity descriptorsanalyzing the molecular reactivity.The calculations have shown that attacks on the unsubstituted core positions are preferred to those of the aromatic ring.The study of the effect of the solvent has revealed a particularly sensitive to electrostatic environment. The calculated vibrational normal modes have been assigned on the basis of literature spectroscopic data.
<p>The present study focuses on topological analysis of electron density population, structural and thermodynamic properties involved in the reaction between Boric Acid (H<sub>3</sub>BO<sub>3</sub>) and Ammonia (NH<sub>3</sub>) in the synthesis of boron nitride (BN) used in cancer therapy medication and biomedical applications. The compound above has similar properties to carbonaceous materials. Indeed, it exists mainly in the two cubic and hexagonal forms, which are respectively identical to diamond and graphene surfaces. DFT/ M06-2X/aug-cc-pVDZ calculations were performed to determine global reactivity indices and the reaction process that operates via three transition states. ELF function has been achieved to describe the evolution of forming bonds along the IRC path.</p>
Quantum chemical calculations were performed on amitrole used as herbicide in agriculture to investigate its interaction with humic substances which are the main components of soil organic matter. They contain carboxylic, phenolic, amine and quinonic groups as well as specific structural configurations. Global and local reactivity have been studied to predict reactive centers and to determine the favorable site for interaction with surface. The results suggest us that hydrogen bonds are formed between this compound and the amino acids of soil organic matter. The effect of water as solvent is considered since adsorption of pesticide commonly occurs in aqueous environment.
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