1-甲基环丙烯进入α-环糊精分子组装的理论研究(英文)  

Theoretical study on molecular encapsulation of 1-methylcyclopropene into α-cyclodextrin

作　　者：陈静静[1] 王学业[1] 焦鹏[1] 

机构地区：[1]湘潭大学化学学院,湖南湘潭411105

出　　处：《计算机与应用化学》2013年第3期251-255,共5页Computers and Applied Chemistry

基　　金：Supported by the Scientific Research Fund of Hunan Provincial Education Department(No.12A132);the financial supports from the Scientific Research Fund of Hunan Provincial Education Department(No.201104);the Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education for the research work~~

摘　　要：本文用密度泛函理论(DFT)和PM3方法研究了1-甲基环丙烯(1-MCP)与α-环糊精(α-CD)包合物形成机理。用B3LYP/6-31G*法优化了α-CD和1-MCP的几何结构,并用PM3方法优化了所有包合物的初始几何结构,结果得到了1-MCP从2个不同端口进入α-CD形成包合物的2个能量最低的结构。在B3LYP/6-31G*水平对这2个能量最低结构的能量、氢键相互作用、Mulliken电荷转移、前线分子轨道进行了分析。结果表明,1-MCP从大口端进入α-CD空腔能量更低。最后,用B3LYP/6-31G*法计算了包合物的红外光谱。The inclusion complex of 1-methylcyclopropene （1-MCP） with tt-cyclodextrin （tt-CD） is studied by density functional theory （DFT） and PM3 semiempirical methods in the paper. Firstly, DFT B3LYP/6~.3.. 1G＊ method is used to optimize geometries of isolated ct-CD and 1-MCP. Secondly, PM3 method is performed on the all inclusion complexes from an initial geometry optimization, the results point out two inclusion complexes of the lowest energy which 1-MCP entering into ct-CD from different sides. Thirdly, DFT method is used to perform analysis of energies, hydrogen bond interactions, mulliken charge transfers and frontier molecular orbitals （FMO） of two most energetically favorable inclusion complexes at B3LYP/6-31 G＊ level. The calculated results show that 1-MCP entering into the cavity of a-CD from its wide side has a lower energy. Finally, to know whether infrared （IR） spectrum is suitable for the detection of 1-MCP/ct-CD, IR spectrum of the inclusion complex is calculated by DFT B3LYP/6-31 G＊ method.

关 键 词：Α-环糊精 密度泛函理论 包合物 1-甲基环丙烯 PM3 

分 类 号：O641[理学—物理化学]