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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.
The density functional theory was used to study the behavior and regularity of coumarin in non-polar and polar solvents. The results showed that the molecular structure and activity index of coumarin were positively correlated with the ε-1 / (2ε + 1) .A number of structural parameters and charge distributions in the non-polar and polar solvents are in good linear relationship with this factor, but there is a completely different correlation between the DFT indicators and the related factors. They are linear in nonpolar solvents and quadratic in polar solvents.This paper discusses the possible underlying causes of this behavioral difference, and in order to understand the effect of solvent on the overall activity index The impact of providing a theoretical basis.