Second-Order Nonlinear Optics Response of the Boron-Dipyrromethenes-Based Mislinked Expanded Porphyrins: Revealing the Role of the -BF2 Group.

Abstract

Here, the mislinked expanded porphyrins singly (labeled A) and doubly (labeled B) neo-confused [22]smaragdyrin, the boron-dipyrromethenes-based mislinked expanded porphyrins singly (labeled C) and doubly (labeled D) neo-confused [22]smaragdyrin, where both C and D include a -BF2 group, are chosen to serve as the study objects, and theoretical calculations are carried out to study the role of the -BF2 group in the second-order nonlinear optics (NLO) behaviors. Results highlighted that the -BF2 group plays an important role for the second-order behaviors in mislinked expanded porphyrins; namely, embedding the -BF2 group well enhanced the hyper-Rayleigh scattering (HRS) value {βHRS(0;0,0)}, = 2.0 and = 2.9, main owning to the fact that installing -BF2 increases the electron delocalization degree and decreases the excited energy of the crucial excited state.