플라보놀류에 속하는 분자들의 특성과 반응성에 관한 이론적 연구 = A Theoretical Investigation for Characteristics and Reactivity of Flavonol Derivatives

다국어 초록 (Multilingual Abstract)

A theoretical study was investigated using the semi-empirical PM3 method to explain the molecular characteristics and reactivity of flavonol and 13 of its derivatives. The study reported and discussed various physical quantities that represent the molecular properties of these compounds. The results showed that flavonol molecules act as electrophiles, exhibiting higher electro donating power values than that of electro accepting power. In addition, HOMO, LUMO and electrostatic potential diagrams, which can be used to predict specific reactive sites, were proposed. It was predicted that, for antioxidant activity to occur between flavonol and hydroxyl radicals, the flavonol with the lowest HOMO energy would form complexes more readily than the other derivatives. The reaction between flavonol and oxygen was found to be exothermic, an increase in entropy, and a negative Gibbs free energy, indicating that the work-producing reaction proceeds spontaneously. The methodology and the reported/discussed data are considered useful for understanding antioxidants and for designing new antioxidant-related compounds.