Effect of hydration on the physical properties of glucose

Abstract

The effect of hydration on the electronic properties of glucose (Gl) is studied by quantum mechanics by using DFT procedures atB3LYP/6-31g(d,p). Total dipole moment, the highest and the lowest occupied molecular orbital (HOMO/LUMO band gap energy) and molecular electrostatic potentials (ESPs) are calculated at the same level of theory for all model molecules. The results indicated that there is an enhancement in the electronic properties of Gl where TDM of Gl is increased from2.5454Debye to 4.3157Debye while HOMO/LUMO band gap energy is decreased from 13.0994 eV to 3.2749 eV. Also, the calculated ESP results are indicated that the electro-negativity is increased due to hydration which means that the reactivity is increased and hence the electronic properties are improved.