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洞察希尔德布兰德溶解性参数 - 凝聚能或电友性密度的贡献?

Ramón Alain Miranda-Quintana¹, Lexin Chen², Jens Smiatek³

¹Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL 32603, USA.

Chemphyschem : a European journal of chemical physics and physical chemistry

|October 26, 2023

概括

本研究使用概念密度函数理论 (DFT) 修订了希尔德布兰德溶解度参数. 这种新方法用电友性密度取代了凝聚性能量密度,改善了可溶性预测,并突出了电荷转移的重要性.

科学领域:

物理化学物理化学
计算化学计算化学
材料科学材料科学材料科学

背景情况:

希尔德布兰德溶解度参数是估计溶解度的关键指标,传统上是基于凝聚力的能量密度.
它的应用是有限的,特别是在极性和性溶剂中,需要改进理论框架.
概念密度函数理论 (DFT) 为电子结构分析提供了先进的工具.

研究的目的:

用概念 DFT.重新制定希尔德布兰德溶解度参数.
提高可溶性参数的预测能力和可解释性.
调查电子性质和电荷转移在溶性中的作用.

主要方法:

概念密度函数理论 (DFT) 原则的应用.
为希尔德布兰德溶解度参数开发一个修订表达式.
对各种溶剂的电友度密度的数值计算.
计算参数与实验可溶性数据的比较.

主要成果:

修订后的希尔德布兰德溶解度参数表达式得到了推导,利用了通过DFT.可访问的电友密度.
重构的参数为溶解性贡献提供了更深入的见解,强调了电荷转移机制.
计算的值与对非极性和中极性近极性溶剂的实验数据有很好的一致.
极性和性溶剂的偏差划出了原始希尔德布兰德配方的极限.

结论:

概念 DFT 提供了一个强大的框架来完善 Hildebrand 溶解度参数.
修订后的参数增强了对可溶性现象的理解,特别是电荷转移效应.
该研究为原始和修订的希尔德布兰德参数的适用性建立了明确的界限.

关键词:

概念性 DFT 的概念.电友性是一种电友性.希尔德布兰德的溶解度参数混合恩塔尔皮混合恩塔尔皮溶剂混合混合溶剂混合

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