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Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde
Polycyclic Aromatic Compounds ( IF 2.4 ) Pub Date : 2021-07-26 , DOI: 10.1080/10406638.2021.1956553
D. Rajaniverma 1 , D. Jagadeeswara Rao 2 , P. V. Prasanna Kumar 3 , V. Seetaramaiah 3 , Y. Ramakrishna 4
Affiliation  

Abstract

The work aimed to explore the structure-property relations of 6-methoxy-2-naphthaldehyde (MN) and its second harmonic generation efficiency through spectroscopic characterization and quantum chemical computations. The structural characterization of the compound has been done by FT-IR, FT-Raman and its electronic transitions were observed through UV-vis excitation spectrum. The observed peak at 3335 cm − 1 corresponding to the hydrogen-bonded OH bond in the FT-IR spectrum of MN confirms the dimer formation through the aldehyde group. Hence, stacking dimer as well as dimer models through hydrogen bonds were proposed. The prominent bands in the observed UV-vis spectrum of MN are reproduced well using TD-DFT calculation. The quantum chemical calculation was performed to get insightful information on the structure at the atomic level. The quantum topological atoms in molecules were used to illustrate the molecular interactions in all the dimer models. Moreover, the Kurtz-Perry technique was employed to identify the molecule's efficiency as a second harmonic generator and the experimental results are validated through theoretical computations. The signal voltage of MN is about 54 mV and is 4.5 times greater than that of the KDP reference material.



中文翻译:

6-甲氧基-2-萘醛的结构-性能关系和二次谐波产生的表征

摘要

该工作旨在通过光谱表征和量子化学计算探索6-甲氧基-2-萘醛(MN)的结构-性质关系及其二次谐波产生效率。该化合物的结构表征已通过FT-IR、FT-Raman进行,并通过UV-vis激发光谱观察到其电子跃迁。在 3335 cm-1 处观察到的峰对应于 MN 的 FT-IR 光谱中的氢键 OH 键,证实了通过醛基形成二聚体。因此,提出了通过氢键堆叠二聚体和二聚体模型。使用 TD-DFT 计算可以很好地再现观察到的 MN 紫外可见光谱中的显着条带。进行量子化学计算以获得有关原子水平结构的深刻信息。分子中的量子拓扑原子用于说明所有二聚体模型中的分子相互作用。此外,采用 Kurtz-Perry 技术确定分子作为二次谐波发生器的效率,并通过理论计算验证了实验结果。MN 的信号电压约为 54 mV,是 KDP 参考材料的 4.5 倍。

更新日期:2021-07-26
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