量子化学方法应用于分子筛上苯与短链烯烃反应机理的研究进展综述.PDF

化 工 进 展 ·624 · CHEMICAL INDUSTRY AND ENGINEERING PROGRESS 2015 年第34 卷第3 期 综述与专论 量子化学方法应用于分子筛上苯与短链烯烃反应机理的研究进展 孙晓岩，强龙，项曙光 （青岛科技大学过程系统工程研究所，山东青岛 266042 ） 摘要：对近年来基于量子化学方法研究苯与短链烯烃烷基化反应机理的进展进行了综述。简要介绍了量子化学 方法的相关软件及其应用。对于苯与短链烯烃发生烷基化时存在争议的协同机理和分步机理，详细阐述了采用 大小不同模型和计算方法对其进行研究的进展；由此可以展望量子力学/分子动力学（QM/MM ）组合方法综合了 量子化学理论和分子动力学理论的优点，将成为研究化学反应机理的更有效方法。 关键词：量子化学；苯；短链烯烃；烷基化反应；反应；模型 中图分类号：O 643.1 文献标志码：A 文章编号：1000 –6613 （2015 ）03 –0624 –05 DOI ：10.16085/j.issn.1000-6613.2015.03.004 Research on the mechanism of benzene alkylation with short-chain olefins on zeolite by quantum chemistry SUN Xiaoyan ，QIANG Long ，XIANG Shuguang （Institute for Process Systems Engineering ，Qingdao University of Science and Technology，Qingdao 266042， Shandong，China ） Abstract ：Methods of quantum mechanics and their research applications on the mechanism of benzene alkylation with short-chain olefins in recent years were reviewed. Software based on quantum mechanics and their applications were also introduced. The controversial concerted and stepwise mechanism on the alkylation between benzene and short-chain olefins was elaborated by different model sizes and variable computational methods. The future of computational method for research on the mechanism of benzene alkylation with short-chain was also discussed. The hybrid QM/MM (quantum mechanics/molecular mechanics) approach that combines the strengths of the QM (accuracy) and MM (speed) approaches will be a more effective way to study chemical reaction mechanism. Key words：quantum mechanics; benzene; short-chain olefins; alkylation; reaction; model