瓜环的结构与化学活性的密度泛函理论计算  

Calculation of the structure and chemical activity of cucurbituril based on density functional theory

作　　者：林艳[1] 刘芸[1] 彭清维 魏晓楠[1] 唐延林[1] LIN Yan LIU Yun PENG Qingwei WEI Xiaonan TANG Yanlin(College of Physics, Guizhou University, Guiyang 550025, Chin)

机构地区：[1]贵州大学物理学院,贵州贵阳550025

出　　处：《贵州科学》2017年第2期48-53,共6页Guizhou Science

基　　金：国家自然科学基金(批准号:11164004)

摘　　要：在气相环境中,使用密度泛函理论(DFT)优化了由n个苷脲单元组成的瓜环[n](CB[n](n=5~10)),并使用Fukui函数、密度泛函(DFT)概念指数和Multiwfn软件包等现代量子化学工具,计算和分析了CB[n](n=5~10)的结构参数、反应活性位点和化学稳定性。结果表明:CB[n](n=5~10)的端口直径、空腔直径和圆外径随着苷脲单元数n的增加呈线性增长的趋势,高度基本保持不变;端口O原子和腔壁上的N原子是CB[n](n=5~10)的主要亲电反应活性位点;CB[n](n=5~10)随着苷脲单元数n的增加,化学活性逐渐增强、稳定性逐渐减弱。In the gas phase, the structure of cucurbituril （ CB [ n ] （ n = 5-10） ） composed of n glycoluril units were optimized by using the density functional theory （DFT）. The structural parameters, reaction active sites and chemical stability of CB [ n ] （n = 5-10） were calculated and analyzed by using Fukui function, DFT conceptual index and Multiwfn wave function analyzer. The results showed that the port diameter, the cavity diameter and the outer diameter of the CB [ n ] （n = 5-10） tended to increase linearly with the increase of the number of glycoluril units, but the height remained unchanged. The port O atoms and the cavity wall N atoms are the main electrophilic active sites of CB[ n] （n = 5-10）. The chemical activity of CB[n] （n = 5-10） increased with the increase of the number of glycoluril units, and the stability gradually decreased.

关 键 词：瓜环 密度泛函理论 Multiwfn软件包 化学活性 

分 类 号：O641.3[理学—物理化学]