杂环轮烯类化合物密度泛函理论研究

Theoretical Study on the Effect of Conjugated on the Electrnic Spectrum of the Derivatives of [15]Dehydrobenzoannulene

运用量子化学中的密度泛函和含时密度泛函理论法,计算了四种加共轭环的脱氢苯[15]轮烯衍生物的几何构型、电子结构、前线分子轨道和电子光谱性质。计算结果表明当脱氢苯[15]轮烯分子(M)被杂环取代或增加分子的共轭性,对轮烯的键长和键角等结构参数的影响不大,这与轮烯具有较强的共轭性有关。当母体中的苯环被嘧啶环取代时,最大吸收波长蓝移;当母体中的苯环被萘取代时,最大吸收波长与母体中的苯被吡嗪取代时的最大吸收波长相近。

A new type of [15]dehydrobenzoannulene derivatives were studied using density functional theory and time-dependent density functional theory of quantum chemical. The geometric structures, electronic structure, frontier molecular orbital and electronic absorption spectrum of the compounds, were investigated. The results showed these structures of derivatives are Little effected when the benzene ring was replaced by pyrimidine ring, when the benzene ring of IJS]dehydrobenzoaunulenes are replaced by Pyrimidine, the maximum absorption wavelength blue shifted; When the benzene ring was replaced by naphthalen and pyrazine, the derives have the similar Maximum absorption wavelength.