Theoretical Examinations of Diammonium Hydrogen Citrate Compound by Density Functional Theory Method at B3LYP/6-31G(d,p) Level of Theory

Abstract

This study aims to point out a strong strategy between the fundamental characteristic features as regards such as chemical reactivity, stable, electronic acceptor ability, bioactivity, kinetic stability, polarizability and intramolecular charge transfer regions, and the potential application fields of the diammonium hydrogen citrate compound by means of theoretical findings founded on density functional theory (DFT) method at the standard B3LYP/6-31G(d,p) calculation level for the first time. In this respect, we determine the optimized molecular structures, total energies, atomic charges, thermodynamic constants, lowest unoccupied molecular orbital (LUMO), highest occupied molecular orbital (HOMO), electrostatic potential surface map (MEP), molecular electrostatic potential (ESP) contour map and evaluated data (band-gap energy, chemical hardness, global softness, electronegativity, chemical potential and electrophilicity index parameters) for the diammonium hydrogen citrate molecule. According to the results obtained, non-uniform charge distribution is observed on the various atoms, leading to both the electrophilic (electronegative) and nucleophilic (electronic donor ability) regions in the structure. Hence, the molecule can be not only bonded metallically but interacted intermolecularly. Moreover, it is found that the atomic position in the skeleton of compound plays an important role on the electron engagements, conjugative effects, strong intra-molecular charge transfer regions, valence electron cloud effects and σ-bonds between the atoms in the diammonium hydrogen citrate.