Density Functional Theory Study of the Secondorder Nonlinear Optical Properties of Novel Fluorenone Derivatives

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