大环化合物密度泛函理论研究

运用量子化学密度泛函理论B3LYP/6-31G*方法对脱苯[15]轮烯和脱氢苯吡啶[15]轮烯进行了优化,用含时密度泛函(TD-DTF)计算其吸收光谱,结合前线分子轨道讨论吸收波长不同的原因。结果表明,三种构型的分子为平面共轭分子,分子Ⅰ的苯环被吡啶环取代成分子Ⅱ和Ⅲ,分子Ⅲ的最大吸收波长最长;分子Ⅱ最大吸收波长最短。

A Density Functional Theory Study of Macrocyclic Compounds

In this paper a kind of [15]dehydrobenzoannulenes and two isomers of [15]dehydrobenzopyridannulenes have been optimized by means of DFT methods with B3LYP functional at 6-3 1G^＊basis set level. The absorption spectrometry has been calculated by the time-dependent density（TD-DFT） using the B3LYP method with the 6-31G（d）basis set.The reasons with different absorption wavelength have been discussed with frontier line molecular orbital characteristics. The result show that materials are planar conjugated molecules, the absorption wavelengths of the three substances are not the same.The maximum absorption wavelength of molecule Ⅲis the longest of three molecules.The maximum absorption wavelength of molecule II is the smallest of three molecule.