二茂铁基查尔酮的理论研究和超快三阶非线性光学响应:1-二茂铁基-3-(4-溴苯基)丙烯酮  

Theoretical Study of Ferrocene-based Chalcone and Ultra-fast Third-order Nonlinear Optical Response:1-ferrocenyl-3-(4-bromophenyl)Acrylic Ketone

作　　者：王豪 高健 王桂林[1,2] 赵明根 WANG Hao;GAO Jian;WANG Gui-lin;ZHAO Ming-gen(Department of Chemistry,Xinzhou Teachers University,Xinzhou 034000,Shanxi,China;Key Laboratory of Materials and Computational Chemistry,Xinzhou 034000,Shanxi,China)

机构地区：[1]忻州师范学院化学系 [2]山西省材料与计算化学重点实验室,山西忻州034000

出　　处：《兰州文理学院学报（自然科学版）》2018年第5期50-54,共5页Journal of Lanzhou University of Arts and Science(Natural Sciences)

基　　金：忻州师范学院大学生科技创新项目(201740)

摘　　要：应用密度泛函理论计算了1-二茂铁基-3-(4-溴苯基)丙烯酮(FBPAK)的最高占据轨道(HOMO)、最低空轨道(LUMO)能量和分子极化率;采用Z-扫描技术(532nm,180fs)测定了FBPAK的三阶非线性光学参数:非线性吸收系数β=-1.0×10-12 m/W,三阶非线性分子超极化率γ=1.4×10-32esu;结果表明,FBPAK容易发生分子内电荷转移,分子容易被极化,显示出超快三阶非线性光学响应;同时测定了FBPAK的紫外吸收光谱和DSC曲线.The highest occupied molecular orbital energy levels（HOMO）,the lowest unoccupied molecular orbital energy levels（LUMO） and molecular polarizability of 1-ferrocenyl-3-（4-bromophenyl） acrylic ketone （FBPAK） have been calculated via density functional theory（DFT）. Its third-order nonlinear optical （NLO） properties were measured by Z-scan technique and the resulting relevant parameters were given as following with pulse width 180 fs, laser wavelength 532 nm： β =-1.0×10 -12 m/W, γ =1.4×10 -32 esu;the results show that FBPAK has an intramolecular charge transfer and exhibits ultrafast third-order nonlinear optical response. The corresponding UV absorption and DSC curves were also investigated.

关 键 词：二茂铁衍生物 查尔酮 超快三阶非线性光学响应 

分 类 号：O625.1[理学—有机化学]