ВЗМО-НВМО

This present work undertakes the study of organic-inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room tem-perature and structurally studied by the single crystal X-ray diffraction method. N-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate [10-CN@DP] crystallizes in the triclinic system with the space group P-1.

DFT calculations were applied to compare the antioxidant potential of four major catechins present in green tea. The thermodynamic parameters related to three key mechanisms of primary antioxidant action were investigated in detail. Molecular orbital energies, absolute hardness, electronegativity, and electrophilicity index, which contributed to the radical scavenging were also investigated. The radical scavenging potential of each hydroxyl group of these polyphenolic antioxidants were investigated independently.