溶剂效应对香豆素模型分子中密度泛函活性指标的影响（英文）

Impacts of Solvent Effect on Descriptors in Density Functional Reactivity Theory: The Case of Coumarin

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.

Abstract Behaviors of the coumarin molecule this work from the perspective of density functional in non-polar and polar solvents were investigated in reactivity theory- （DFRT）. It was revealed that its structure and reactivity properties are directly related to the dielectric constant COlTelative factor （ε - 1 ） / （2ε ＋ 1 ） , where ε is 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 relationships 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.