摘要
真实溶剂似导体屏蔽模型(COSMO-RS,Conductor-likescreening model for real solvents)是Klamt等在连续介质溶剂化模式COSMO的基础上,结合统计力学方法发展起来的定量计算溶剂化现象的新方法。本文简单介绍了COSMO-RS的基本原理、概念,以及应用该模式的基本步骤。综述了COSMO-RS应用于离子性化合物、聚合物溶液体系、高温高压体系以及预测复杂生物体系的分配系数和药物设计的进展。评述了简化分子表面屏蔽电荷分布计算的COSMOfrag和GC-COSMO(group contribution COSMO)方法,对不同版本的COSMO-RS之间以及其与基团贡献方法的对比研究也作了详细的讨论,并指出了COSMO-RS的不足之处和进一步发展该模式的建议。
COSMO-RS （conductor-like screening model for real solvents） is a modern quantum chemical method for the calculation of solvent effects based on a solvation model （COSMO） combined with a statistically mechanical treatment of inter-segment contacts. The principal theory of COSMO-RS, the basic concept used in the model and the procedure to apply the model are described in detail in the first part of this review. Then the applications of the model on ionic liquids, polymer solutions, high pressure and high temperature fluids are reviewed. After that, different applications of COSMO-RS to predict the partition coefficients of various complex systems, such as biological systems are reviewed, followed by methods to simplify the calculation of the molecular-specific surface screening charge density distribution （COSMOfrag and GC-COSMO（group contribution COSMO））. A comparison of the results of the different COSMO-RS versions with sigma profiles based on different model chemistries and group contribution models such as UNIFAC and modified UNIFAC（Do） is presented. The deficiencies of COSMO-RS and strategies for improvement are discussed and possible revisions are proposed. An outlook on the future development of COSMO-RS is given in the last part of this review.
出处
《化学进展》
SCIE
CAS
CSCD
北大核心
2008年第10期1487-1494,共8页
Progress in Chemistry
基金
国家自然科学基金项目(No.20576140)
中国人民大学化学系科研启动基金项目资助
