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

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.