首页 | 本学科首页   官方微博 | 高级检索  
     检索      

苝二酸酐与嘧啶衍生物的氢键组装
引用本文:吴师,滕启文.苝二酸酐与嘧啶衍生物的氢键组装[J].化学物理学报,2006,19(1):76-78.
作者姓名:吴师  滕启文
作者单位:浙江大学化学系,杭州,310027,浙江大学化学系,杭州,310027
摘    要:用半经验AM1方法对苝二酸酐与嘧啶衍生物的1:1及1:2氢键复合物进行理论研究,表明随着氢键数目增多,弱相互作用能变大,主体上的供电基和客体上的吸电基有利于氢键相互作用,氢键导致电子从主体流向客体.用INDO/SCI方法计算配合物的电子光谱,表明其长波吸收峰与主体相比发生兰移,各配合物的长波吸收峰位置相差不大,与实验一致.讨论吸收峰兰移的原因并对电子跃迁进行理论指认,同时得到了配合物的双质子转移势能曲线,给出了相对于N-H键的过渡态和活化能.

关 键 词:二萘嵌苯二酐  氢键组装  电子光谱  AMI  嘧啶衍生物  分子结构
收稿时间:2005/1/31 0:00:00

Hydrogen Bonding-Mediated Assembly of Perelene Dianhydride and Pyridine Derivatives
Shi Wu and Qi-wen Teng.Hydrogen Bonding-Mediated Assembly of Perelene Dianhydride and Pyridine Derivatives[J].Chinese Journal of Chemical Physics,2006,19(1):76-78.
Authors:Shi Wu and Qi-wen Teng
Institution:Department of Chemistry, Zhejiang University, Hangzhou 310027, China
Abstract:Semi-empirical AM1 method was used to study 1:1 and 1:2 hydrogen bond complexes formed with perylene dianhydride and pyridine derivatives. The weak interaction energy become bigger as the number of hydrogen bonds increases. The donor groups on the host and electron-withdrawing groups on the guest molecules favor hydrogen bonding interactions, and the formation of hydrogen bonding leads to electron density flow from the host to the guest molecules. Electronic spectra of these complexes were computed using INDO/SCI method. Blue-shift of the electronic absorption spectra for the complexes, comparing that of the host,takes place, and the first peaks for different complexes changed slightly. These are in agreement with the experimental results. The cause of blue-shift was discussed, and the electronic transitions were assigned based on theoretical calculations. The potential curve of double proton transfer in the complex was calculated, and the transition state and activated energy relative to the N-H bond were obtained.
Keywords:Perylene dianhydride  Hydrogen bonding assembly  Electronic spectra  AM1
本文献已被 维普 等数据库收录!
点击此处可从《化学物理学报》浏览原始摘要信息
点击此处可从《化学物理学报》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号