Rational structure design of isoxazolone-based crystals with large second-order optical nonlinearity

摘要

Two new isoxazolone-based nonlinear optical crystals of MPFI (C24H17NO3, Cc) and MPMI (C18H15NO3S, Pna2(1)) were designed by a structure fine-tuning strategy. They retained a large second harmonic generation response equivalent to that of the benchmark OH1 crystal, and showed less strong anisotropy and no centrosymmetric polymorph due to the control of secondary bonds.