Abstract
This work presents crystallization, structural elucidation and a thorough study on nonlinear optical (NLO) properties calculated at DFT/CAM-B3LYP/6-311++G(d,p) level of a new bromine chalcone monoclinic polymorph (BRC-m). Both linear polarizability and second hyperpolarizability associated to NLO process of the intensity dependent refractive index (IDRI) were calculated. The dynamic third-order NLO susceptibility (χ3-ω;ω,ω,-ω) for BRC-m are higher than obtained experimentally for other chalcone derivatives. Furthermore, the theoretical results for BRC-m were compared with triclinic bromine chalcone (BRC-t); and the change of crystalline state (BRC-t to BRC-m) enhanced the third-order NLO susceptibility from 0.257×10-20m2/V2 to 2.48×10-20m2/V2 at 1064 nm, respectively. This observation shows that future research on crystallization process of known NLO materials is a promising way to improve even more their potential optical application and improve the crystal quality.
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