CAJ | 학술논문

运用密度泛函活性理论研究了香豆素在非极性和极性溶剂中的行为和规律。结果表明香豆素的分子结构和活性指数与溶剂介电常数ε相关因子（ε-1）/（2ε＋1）直接关联。在非极性和极性溶剂中一些结构参数和电荷分布数与该因子成良好的线性关系，但密度泛函活性指标与相关因子却存在完全不同的相关性。在非极性溶剂中它们是线性相关关系，而在极性溶剂中它们表现出二次方的相关性。本文讨论了这种行为差异存在的可能内在原因，为理解溶剂效应对活性指数的全面影响提供理论依据。
운용밀도범함활성이론연구료향두소재비겁성화겁성용제중적행위화규률。결과표명향두소적분자결구화활성지수여용제개전상수ε상관인자（ε-1）/（2ε＋1）직접관련。재비겁성화겁성용제중일사결구삼수화전하분포수여해인자성량호적선성관계，단밀도범함활성지표여상관인자각존재완전불동적상관성。재비겁성용제중타문시선성상관관계，이재겁성용제중타문표현출이차방적상관성。본문토론료저충행위차이존재적가능내재원인，위리해용제효응대활성지수적전면영향제공이론의거。
Behaviors of the coumarin molecule in non-polar and polar solvents were investigated in this work from the perspective of density functional reactivity theory ( DFRT ) .It was revealed that its structure and reactivity properties are directly related to the dielectric constant correlative factor (ε-1 )/(2ε+1), whereεis the dielectric constant.A few structural properties and charge distributions are line-arly correlated with this factor in both non-polar and polar solvents.However, completely different rela-tionships for the DFRT descriptors have been discovered in non-polar and polar solvent.Linear correla-tions were unveiled in non-polar solvents, but these relationships become quadratic in polar solvents.The possible underlying causes for these behavior differences were discussed.This work should shed light on understanding the overall impact of solvent effects on reactivity descriptors.