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Hydrogen Bonding-Mediated Assembly of Perelene Dianhydride and Pyridine Derivatives
Shi Wu, Qi-wen Teng*
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.
Key words:  Perylene dianhydride, Hydrogen bonding assembly, Electronic spectra, AM1
FundProject:
苝二酸酐与嘧啶衍生物的氢键组装
吴师, 滕启文*
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:  苝二酸酐  氢键组装  电子光谱  AM1
DOI:10.1360/cjcp2006.19(1).76.3
分类号: