摘要
采用COSMO-RS模型预测了芒柄花素在不同离子液体及分子溶剂中的溶解度,通过与实验值比对,验证了该模型可准确预测芒柄花素在溶剂中的溶解规律;并结合该模型计算的力场及表面屏蔽电荷分析探讨了溶剂化机理,结果表明:由于离子液体具有大于分子溶剂的氢键碱性,其更易于溶剂化具有氢键酸性的芒柄花素;阴离子是决定芒柄花素在离子液体中溶解能力的关键因素,并且溶解能力随着阴离子氢键碱性的增加而增强;阳离子的核结构和烷基侧链长对芒柄花素溶解能力的影响相对较小。
The COSMO-RS method was used to predict the solubility of formononetin in different ionic liquids and molecular solvents.By comparing with experimental values,it was verified that the model could accurately predict the dissolution behaviour of formononetin in solvents.The solvation mechanism was further studied by the force field and the surface charge density distribution calculated by COSMO-RS.The results show that ionic liquids with relatively larger hydrogen-bond acceptor basicity compared with molecular solvents are easier to solvate formononetin with hydrogen bond acidity.Anions are the key factor which determines the solubility of formononetin in ionic liquids,and the solubility increases with the hydrogen bond basicity of the anion.The core structure and the alkyl side chain length of the cation have relatively little effect on the solubility of formononetin.
作者
叶永龙
赵世淳
董新艳
刘庆
李敏
YE Yong-long;ZHAO Shi-chun;DONG Xin-yan;LIU Qing;LI Min(School of Biological and Chemical Engineering,NingboTech University,Ningbo 315100,Zhejiang Province,China;College of Chemical and Biological Engineering,Zhejiang University,Hangzhou 310027,Zhejiang Province,China)
出处
《化学工程》
CAS
CSCD
北大核心
2020年第11期42-46,52,共6页
Chemical Engineering(China)
基金
国家自然科学基金资助项目(21677128)
浙江省基础公益研究计划项目/分析测试基金(LGC20B050003)
宁波市自然科学基金(2017A610072)。
