Molecular Design for New Second-Order Nonlinear Optical Materials

Abstract

A molecular design method of second-order nonlinear optical materials for SHG device applications of diode lasers is proposed. The method consists of a semi-empirical MO calculation (CNDO/S3-CI) to evaluate molecular nonlinear optical properties of a molecule and an intermolecular interaction energy calculation to evaluate its crystallization property, in particular whether it crystallizes in a centrosymmetric structure or not. Using this method we design novel second-order nonlinear optical materials for our target applications: xanthone and benzophenone derivatives which have relatively large optical nonlinearity and short absorption cut-off wavelength.