Theoretical study of the reactivity of monuron and its protonated forms

A theoretical study of 3-(4-Chlorophenyl)-1,1-dimethylurea and its protonated isomers has been carried out, to emphasize the experimental results electrostatic interactions in herbicide models, for investigating implications taking place on structural parameters starting from gaseous phase aqueous one. It found that functionalized structure gives us three targets. The calculations performed both neutral forms using Density Functional Theory (DFT) with hybrid functional B3LYP. Many molecular have studied. To identify reactive sites, our focused local global reactivity descriptors explaining chemical reactivity. demonstrated attacks aliphatic branched exocyclic positions are privileged those aromatic ring. Studying solvent effect revealed there is a change hierarchy electrophilicity. Various vibrational modes exploited discuss literary spectroscopic data.