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-氟苯基)丙烯酮  

Theoretical Investigation and Ultrafast Third-Order Nonlinear Optical Response of Ferrocenylchalcone: 1-Ferrocenyl-3-(4-fluorophenyl) Acrylic Ketone

作　　者：高晓静 孟嘉乐 石玉芳[1] 赵明根[1] Gao Xiaojing;Meng Jiale;Shi Yifang;Zhao Minggen(Department of Chemistry,Key Laboratory of Materials and Computational Chemistry,Xin Zhou Teachers University,Xinzhou,Shanxi 034000,China)

机构地区：[1]忻州师范学院化学系山西省材料与计算化学重点实验室

出　　处：《化学世界》2019年第10期658-662,共5页Chemical World

基　　金：忻州师范学院大学生科技创新(No.201734)资助项目

摘　　要：应用密度泛函理论计算了1-二茂铁基-3-(4-氟苯基)丙烯酮(FFPAK)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FFPAK的三阶非线性光学性质:β=-6.8×10^-13 m/W,n2=2.1×10^-19 m^2/W,γ=5.55×10^-32esu;结果表明,FFPAK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。The highest occupied molecular orbital energy level(HOMO),lowest unoccupied molecular orbital energy level(LUMO)and molecular polarizability of 1-ferrocenyl-3-(4-fluorophenyl)acrylic ketone(FFPAK)were 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 a pulse width of 180fs and a laser wavelength of 532nm:β=-6.8×10^-13 m/W,n2=2.1×10^-19 m^2/W andγ=5.55×10^-32 esu.The results show that FFPAK has an intramolecular charge transfer and exhibits an ultrafast third-order nonlinear optical response.

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：O625.4[理学—有机化学]