Density Functional Theory Study of the Secondorder Nonlinear Optical Properties of Novel Fluorenone Derivatives
Yuanyuan Jia, Daoling Peng
Based on the molecular structure of novel fluorenone derivative named FO52, a series of new molecules
have been designed by extending its π-conjugated bridge and introducing electron donor or acceptor
substituents. The electronic transition and second-order non-linear optical response properties of
these fluorenone derivatives were theoretically studied in detail by using the density functional theory
computational methods. The results showed that the non-linear optical response of the molecule FO52
can be improved by introducing five-membered heterocycles into its skeleton structure. In addition, the
introduction of strong substituents results in significant enhancement of the first hyperpolarizability
of molecular nonlinear optical properties. These fluorenone derivatives could be treated as excellent
candidates for nonlinear optical materials due to the narrow energy gap of its frontier molecular
orbitals, distinct intramolecular charge transfer character and large first hyperpolarizabilities.
