含乙酰胺基链苯并菲盘状液晶分子的电子光谱与非线性光学性质  

Electronic Spectra and Nonlinear Optical Properties of Triphenylene Discotic Liquid Crystals with Acetylamino Chain

作　　者：李雪梅[1] 毛焱[2] 杨琼芬[2] 张建平[1] 李权[2] 

机构地区：[1]乐山师范学院物理与电子工程学院,四川乐山614000 [2]四川师范大学化学与材料科学学院,先进功能材料四川省高校重点实验室,四川成都610066

出　　处：《厦门大学学报（自然科学版）》2013年第5期665-669,共5页Journal of Xiamen University：Natural Science

基　　金：四川省教育厅自然科学基金重点项目(10ZA030);四川省重点实验室开放课题(KFKT2010-03);乐山市重点科学计划课题(2011GZD047)

摘　　要：在密度泛函理论B3LYP/6-31G**理论水平上,计算含乙酰胺基链苯并菲分子的电子吸收光谱和非线性光学性质.研究结果显示,该分子的最大吸收波长和最低能量跃迁吸收波长分别为282和334nm,在近紫外区.该分子的二阶和三阶非线性光学性质计算值分别为235.60和1.11×105 a.u..Organic n-conjugated molecular have received growing interests for electronic and opt-electronic applications, such as or- ganic field-effect transistor,organic light-emitting diodes, organic photovoltaic cells and various types of sensors. Electronic absorption spectra and nonlinear optical properties of triphenylene derivatives with acetylamino chain have been calculated at B3LYP/6-31G＊ ＊ level. The studied results show that the maximum absorption wavelength and the lowest energy transition wavelength of triphenylene derivatives with acetylamino chain are 282 and 334 nm, belonging to the near UV absorption area, the calculation value of the secondorder and the third-order non-linear optical properties are 235.60 and 1.11×10^5a.u. , respectively.

关 键 词：非线性光学 含乙酰胺基链苯并菲 密度泛函理论 盘状液晶 电子光谱 

分 类 号：O641.121[理学—物理化学] O561.2[理学—化学]