芳胺取代嘧啶基薁类衍生物二阶NLO性质的DFT研究  

DFT study on second-order nonlinear optical properties of arylamino and pyrimidyl substituted azulene derivatives

作　　者：赵岷[1] 王璐[1] 邓政义[1] 黄醒[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121013

出　　处：《渤海大学学报（自然科学版）》2013年第2期140-145,共6页Journal of Bohai University:Natural Science Edition

基　　金：辽宁省自然科学基金资助项目(No:201102003)

摘　　要：采用密度泛函理论(DFT)B3LYP/6-31G**方法,对一系列芳胺取代嘧啶基薁类衍生物的二阶非线性光学(NLO)性质和电子光谱进行了理论研究.结果表明,芳胺取代基位置的变化对分子的NLO性质影响较大,近直线型B类分子较近平面型A类分子具有更大的βtot值,尤其是当R为供电子基团时,分子表现出更好的NLO活性,以及适宜的透光性,可以作为潜在的NLO材料.含时密度泛函(TD-DFT)研究显示,较深层占有轨道与空轨道之间的电子跃迁对分子的二阶NLO效应有重要的贡献.Density functional theory（DFT） B3LYP /6-31G＊＊ method was adopted to investigate the second-order NLO properties and electronic spectra of the arylamino and pyrimidyl substituted azulene derivatives.The results showed that the second-order NLO properties of all molecules were influenced greatly by the change of the arylamino-substituted position.The near linear molecules B had the bigger βtot values than the corresponding planar molecules A.The NLO activity and appropriate transparency of the molecules were preferably displayed when substituent R was the electron-donating group especially.These molecules may be potential NLO materials.The TD-DFT studies showed that the electron transition between the deeper occupied orbitals and the virtual orbitals have an important contribution to the second-order NLO effects of the molecules.

关 键 词：嘧啶基薁类衍生物 密度泛函理论 二阶NLO性质 电子光谱 

分 类 号：O641[理学—物理化学]