摘要
目前计算溶剂效应的方法主要有两种:一种是自洽反应场(self-consistent reactionfield,SCRF)理论计算法,该方法从发展初期至今一直应用广泛;另一类是将量子力学(quantum mechan-ics,QM)和分子力学(molecular mechanics,MM)结合起来,分别用量子力学和分子力学来计算化合物及所在溶剂的结构与性质,这种方法近几年发展较快。笔者通过大量的文献论证了加入溶剂效应所得出的计算结果更加接近真实的实验结果这一结论。
At present two methods are mainly used to solve the problem of solvent effect in theoretical calculation. One is Self Consistent Reaction Field Theory （SCRF）, which is widely used since it had been developed, another method is to treat target molecules with quantum mechanics and treat solvent molecules with molecular mechanics, that is, to combine quantum mechanics with molecular mechanics （QM/MM） to obtain the configuration character. A lot of literatures are listed in this article to strengthen the conclusion that considering solvent effect in the theoretical calculation could make the calculation results much closer to the experimental results than never taking solvent effect into consideration.
出处
《北京石油化工学院学报》
2006年第3期30-33,共4页
Journal of Beijing Institute of Petrochemical Technology
