Theoretical study of hyperpolarizabilities of aminobenzodifuranone

The static and frequency-dependent first- (β) and second-order (γ) hyperpolarizability of aminobenzodifuranone (in the gas phase and in aqueous solvent) have been investigated through the semi-empirical GRINDOL molecular orbital method. The sum-over-states (SOS) and finite-field (FF) formalism was used to calculate individual components of the β and γ tensors. The solvent effect was included via quantum-mechanical Langevin dipoles/Monte Carlo (QM/LD/MC) approach.