D-π-A体系中电荷转移及结构性质关系的影响

H. Usha, H. J. Ravindra
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引用次数: 0

摘要

本文合成了D-π-A型推拉体系查尔酮,并采用控制溶液蒸发法制备了单晶。用核磁共振、红外光谱和粉末x射线衍射技术对生长的单晶进行了确证。线性光学截止波长为442 nm。在粉末形式下测定了SHG效率,发现其是KDP的1.57倍。发现标题查尔酮在106℃下是稳定的。DFT计算结果表明,分子间相互作用对分子定位起着至关重要的作用。分子在晶体结构中的非最佳排列导致晶体中分子间电荷转移减少。在实验和DFT计算的基础上,提出了结构-性能关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Effect of charge transfer and structure property relationship in D-π-A system
In the present paper the chalcone belonging to D-π-A type push-pull system has been synthesized and the single crystals were grown by controlled solution evaporation technique. The grown single crystals were subjected to NMR, FTIR and powder X-ray diffraction technique to confirm the compound. The linear optical cut-off was found to be at 442 nm. The SHG efficiency was determined in powder form and was found to be 1.57 times that of KDP. The titled chalcone was found to be stable up to 106 °C. The DFT calculations revealed that the intermolecular interaction assisted molecular alignment play a crucial role in SHG. The un-optimal alignment of the molecules in the crystal structure resulted in decreased intermolecular charge transfer in the crystal. The structure-property relation is presented based on the experimental and DFT calculations.
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