Journal
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
Volume 9, Issue 4, Pages 4114-4118Publisher
BIOINTERFACE RESEARCH APPLIED CHEMISTRY
DOI: 10.33263/BRIAC94.114118
Keywords
DFT; Glucose; Hydration; TDM and ESP
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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.
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