含三亚吡嗪生色团的有机芳香分子的二阶NLO性质  

Second-order nonlinear optical properties of organic aromatic moleculars with hexaazatriphenylene chromophores

作　　者：赵岷[1] 黄醒[1] 李新华[1] 

机构地区：[1]渤海大学化学化工与食品安全学院,辽宁锦州121000

出　　处：《分子科学学报》2015年第3期209-214,共6页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(21401010)

摘　　要：采用密度泛函理论B3LYP/6-311G**方法,对一系列含三亚吡嗪生色团的有机芳香分子的几何结构、二阶NLO性质和电子光谱进行了理论研究.结果表明:研究分子中两侧取代基的推或拉电子能力和相对位置的变化,以及引入五元芳香杂环都将对分子的二阶NLO系数β值产生重要影响.当左右两侧取代基分别为—NO2和—C(NH2)3以及引入吡咯杂环时可以获得最大的β值,并显示了较好的透光性.该系列化合物在NLO材料领域有着较好的应用前景.Density functional theory（DFT）B3LYP/6-311G＊＊method was used to investigate the geometrical structures,the second-order NLO properties and electronic spectra of a series of organic conjugated molecules with hexaazatriphenylene（HAT）chromophores.The results showed that the second-order NLO coefficientβvalues of all molecules were influenced greatly by the chang of the pushpull electronic ability and the relative position of the substituent groups on both sides of the molecules and the introduction of heteroaromatic.When the substituent groups of—NO2,and—C（NH2）3were linked respectively to the left and right sides of molecules and the pyrrole furan heterocycle introduced,the maximumβvalues and exhibit good transparency were obtained.All compounds may have good application prospects in the field of NLO materials.

关 键 词：密度泛函理论 三亚吡嗪 二阶NLO性质 电子光谱 

分 类 号：O641[理学—物理化学]