1,5-萘二胺衍生物的密度泛函理论研究  

Density Functional Theory Study on a 1,5-Naphthylenediamine Derivative

作　　者：张敬来[1] 李杰[1] 焦贺贤[1] 王连宾[1] 吴文鹏[1] 苗体方[1] 

机构地区：[1]河南大学化学化工学院,河南开封475001

出　　处：《化学研究》2004年第4期34-37,共4页Chemical Research

基　　金：河南省科技厅自然科学基金(2000150025);河南省教育厅自然科学基金(0311011200)资助项目.

摘　　要：用量子化学的密度泛函理论方法,在B3LYP/6 31G水平上,对N,N′ 二苯基 N,N′ 二(1 萘基) 1,5 萘二胺(NPN)进行了理论计算.结果发现:NPN有两个平衡构型(trans NPN,cis NPN),trans NPN比cis NPN稳定,谐振动频率分析表明它们都是稳定构型.在PM3/CIS水平上计算了它们的电子光谱,得到了由基态到各激发态的垂直跃迁能和相应的振子强度,计算结果与实验符合得很好.The calculation results by density functional theory(DFT) are reported for 1,5-bisnaphthalene diamine at B3LYP/6-31G level. The results show that there are two equilibrium geometries(trans-NPN, cis-NPN) and trans-NPN is more stable than cis-NPN. The harmonic vibrational frequencies show that both of them are stable geometries. At PM3/CIS level, their electronic spectra are calculated. The vertical excitation energies and corresponding oscillator strengths from the ground states to the excited states are obtained. These results are in good agreement with the experimental observations.

关 键 词：密度泛函理论 B3LYP 稳定构型 跃迁能 基态 激发态 电子光谱 二胺 苯基 衍生物 

分 类 号：O641[理学—物理化学] O562[理学—化学]