【摘 要】
：
芘醇作为芘的羟基取代物其酸性随着电子态的激发而增强而被称之为“光酸”.光酸分子激发态的酸性增强来源于分子偶极矩随分子电子态激发态的变化,并且偶极矩影响着分子的光谱性质,通过理论计算芘醇的电子吸收谱及共振拉曼谱可以很好地给出芘醇分子随着光激发的偶极矩变化信息.芘醇的最低的两个ππ*电子激发态分别被称作1La 态与1Lb 态,在激发态质子转移的过程中这两个电子态的能级会发生反转：质子化态第一激发态对应
【机 构】
：
中国科技大学化学与材料科学学院 合肥市 230026 厦门大学化学工程学院 厦门市 361005
论文部分内容阅读
芘醇作为芘的羟基取代物其酸性随着电子态的激发而增强而被称之为“光酸”.光酸分子激发态的酸性增强来源于分子偶极矩随分子电子态激发态的变化,并且偶极矩影响着分子的光谱性质,通过理论计算芘醇的电子吸收谱及共振拉曼谱可以很好地给出芘醇分子随着光激发的偶极矩变化信息.芘醇的最低的两个ππ*电子激发态分别被称作1La 态与1Lb 态,在激发态质子转移的过程中这两个电子态的能级会发生反转：质子化态第一激发态对应1Lb 态,去质子化态第一激发态对应1La 态.对于芘醇激发态的理论计算,我们通过采用长程校正含时密度泛函(LRC-TDDFT)的方法来得到符合真实情况的能级顺序与相应的激发态参数,包含模式混合及非康登效应的光谱计算通过我们之前发展的方法(Ma,Liu &Liang,J.Chem.TheoryComput.8,4474(2012))来实现.根据对称性分别讨论芘环上的三种羟基取代位的情况,系统比较了芘醇分子的光谱——结构信息.
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