Designing a novel organometallic chalcone with an enormous second-harmonic generation response

Density Functional Theory (DFT) and the Hyper-Rayleigh scattering formalism are applied to investigate the frequency-dependent nonlinear optical (NLO) behavior of a novel organometallic chromophore composed of two chalcones bonded by a silver atom. In this investigation, the appropriate LanL2DZ and 6-311++G(d,p) basis sets are applied to describe the metal and the remaining elements, respectively. DFT-based methods which include an accurate description of the exchange Hartree-Fock term are essential to the description of the electrical alpha,beta, and gamma properties, which are the optical coefficients discussed. The results indicate that low polarity solvents like benzene improves beta and gamma values. For instance, from benzene to the water environment, the M06-2X DFT method indicates a decrease from 81.94x10(3) to 7.12x10(3) a.u. Moreover, the results in benzene are quite superior to that obtained for urea (0.04 x 10(3) a.u.) or 4-nitroaniline (0.73 x 10(3) a.u.), which are more standard for NLO materials. The prediction for the second hyperpolarizability (35.37x10(6) a.u.) is ca. 4.5 times greater than that reported for a single chalcone. The material is suitable for NLO applications.