Structural and Electronic Properties of Theophylline- InP Diamantane Drug Carrier

Modeling   and simulation of nanostructure parameters of Theophylline bound with indium phosphide in diamantane structure have been performed with Gaussian 09 program. Density functional theory with hybrid B3LYP/3-21 basis sets was used to investigate the electronic and structural properties for Theophylline bound with InP diamantane nanocrystal as drug carrier. The optimized structures, total energies, energy gaps, highest occupied molecular orbital (HOMO), lowest unoccupied molecular  orbital (LUMO) energy, ionization potentials, electron affinities, chemical potential, global hardness, softness, and electrophilicity index have been investigated. Molecule has the smallest energy gap and the largest value of electrophilicity index in which this indicates that this molecule is more reactive than the others and has large chance to interact with the surrounding species in comparison with the other original Theophylline drug structure. A measure of molecular electrophilicity depends on both the chemical potential and the chemical hardness. The study suggests that the electrophilicity equalization principle is most likely to be a valid theoretical proposition, similar in nature to the electronegativity and hardness equalization principle. Indium Phosphide diamantane nanocrystal and its uses in drug-delivery are also discussed