Density functional theory (DFT), using the B3LYP functional was utilized to study the molecular properties (benzene molecule was a reference) of 1,3,5-Trihydroxybenzene (THB) compound in order to determine the relationship between molecular structure and electrophiles substitutions (nitration) efficiencies to get 2nitro 1,3,5-Trihydroxybenzene (NTHB), 2,4-Dinitro 1,3,5-Trihydroxybenzene (DNTHB) and 2,4,6-Trinitro 1,3,5-Trihydroxybenzene (TNTHB) respectively. The best geometry for all molecules was investigated at (6-31G) basis sets. The total energies, ionization potentials, electron affinities, energy gaps, hardness and softness were calculated for the studied molecules. The electronic properties for all molecules were investigated by Gaussian (03) program.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.