研究目的
Investigating the nonlinear optical properties of a new bromine chalcone monoclinic polymorph and comparing its properties with a triclinic polymorph to understand the impact of crystal system changes on NLO properties.
研究成果
The change from triclinic to monoclinic crystal system of the bromine chalcone significantly enhances its third-order NLO susceptibility, making BRC-m a promising material for optical applications. This suggests that crystallization process optimization can improve the NLO properties of known materials.
研究不足
The study is theoretical and computational, relying on DFT calculations which may have inherent approximations. Experimental validation of the calculated NLO properties is needed to confirm the findings.
1：Experimental Design and Method Selection:
The study involved crystallization and structural elucidation of a bromine chalcone monoclinic polymorph (BRC-m). The NLO properties were calculated using DFT/CAM-B3LYP/6-311+G(d) level.
2：Sample Selection and Data Sources:
Single crystals of BRC-m were grown from vapor diffusion of hexane into a dichloromethane solution. X-ray data was collected using a Bruker APEX II CCD diffractometer.
3：List of Experimental Equipment and Materials:
Bruker APEX II CCD diffractometer with graphite-monochromated MoKα radiation (λ =
4：71073 ?). Experimental Procedures and Operational Workflow:
The structure was solved by direct methods and refined by full-matrix least squares on F2 using SHELXL2014 software. Hydrogen atoms were placed in calculated positions and refined with fixed individual displacement parameters.
5：Data Analysis Methods:
The linear polarizability and second hyperpolarizabilities were calculated via specific expressions, and the third-order nonlinear susceptibility was estimated using the Clausius-Mossotti relation and Lorentz local field correction factor.
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