高效相匹配查尔酮的单晶生长、表征、结构与NLO性质关系

H. R. Puranik, H. J. Ravindra
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引用次数: 1

摘要

合成了一种查尔酮衍生物(2E)-3-(4-溴苯基)-1-(4-甲氧基苯基)- 2-烯-1-酮(BMC)并生长成单晶。进行了元素分析、傅里叶变换红外光谱、核磁共振光谱分析和粉末x射线衍射研究,以确定分子的结构。TG/DT分析表明,该晶体具有良好的热稳定性,熔点为159℃。紫外-可见吸收研究表明,晶体在可见光区具有良好的透明度,截止波长为422 nm,直接跃迁能隙为3.5 eV。结果表明,BMC的二次谐波产生效率为2.22 U,具有相位匹配特性。用密度泛函理论(DFT)计算了气态BMC分子第一超极化率(β)的理论计算结果,得到其为16.5 × 10−30 esu。BMC的高热稳定性、良好的可见光透明性、良好的SHG效率和相位匹配性能使其成为NLO器件应用的潜在候选材料。合成了一种查尔酮衍生物(2E)-3-(4-溴苯基)-1-(4-甲氧基苯基)- 2-烯-1-酮(BMC)并生长成单晶。进行了元素分析、傅里叶变换红外光谱、核磁共振光谱分析和粉末x射线衍射研究,以确定分子的结构。TG/DT分析表明,该晶体具有良好的热稳定性,熔点为159℃。紫外-可见吸收研究表明,晶体在可见光区具有良好的透明度,截止波长为422 nm,直接跃迁能隙为3.5 eV。结果表明,BMC的二次谐波产生效率为2.22 U,具有相位匹配特性。用密度泛函理论(DFT)计算了气态BMC分子第一超极化率(β)的理论计算结果,得到其为16.5 × 10−30 esu。热稳定性高,可见光区透明性好,SHG效率高,相匹配性能好。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Single crystal growth, characterization, structure and NLO property relationship in an efficient phase matchable chalcone
A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property of BMC makes it a possible potential candidate for NLO device applications.A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property ...
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