Strategies with spectroscopic and optical insights for optoelectronic applications of novel synthesized Schiff base: impact of nitro group

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Anjali Jha, B. Rajesh Kumar, RaviShankar Kumar Ch
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Abstract

Optical materials organic in nature are leading materials exhibiting semiconducting properties which is a trend of present technology for optical and electronic applications. Active organic materials of Schiff bases are of vital importance in terms of their molecular properties, band gap, refractive index, and dielectric operated at room temperature compared to inorganic materials at elevated temperatures during synthesis. The article focuses on the development of thin films with green synthesis of Schiff base of 4-hydroxy benzaldehydes with different anilines for optoelectronic applications. The formation of the Schiff base compounds was confirmed with spectroscopic methods showing shifts in wavenumbers in infrared spectra, transition with optical band gap in ultraviolet spectra, and chemical environment with chemical shifts using proton NMR. Powdered XRD provided information of structure, composition, and crystalline proximity of the synthesized Schiff base compounds. Optical properties such as refractive index and dielectric constant were attributed with spectroscopic ellipsometer. Computational studies were performed using the Gaussian 16 package with the B3LYP method basis set 6–311 +  + ** for all molecular compounds to confirm the molecular structures, optimized geometry, and electronic and optical properties. The insights of these properties are best visualized in terms of quantum mechanical descriptors responsible for changes in electron density. Studies of synthesized Schiff base compounds with nitro groups find widespread use in variety of applications and can be employed as excellent organic semiconducting material with an energy gap of 3.08 eV, refractive index of 2.074, and dielectric constant of 4.303.

Abstract Image

新型合成希夫碱的光谱学和光学应用策略:硝基的影响
有机光学材料是具有半导体特性的主要材料,是当前光电子应用技术的发展趋势。在合成过程中,与无机材料相比,希夫碱活性有机材料在室温下的分子性质、带隙、折射率和介电介质等方面具有重要的意义。本文重点介绍了4-羟基苯甲醛希夫碱与不同苯胺绿色合成光电薄膜的研究进展。希夫碱化合物的形成通过红外光谱的波数位移,紫外光谱的带隙跃迁和质子核磁共振的化学环境的化学位移的光谱方法得到证实。粉末XRD提供了合成的席夫碱化合物的结构、组成和晶体接近度的信息。利用光谱椭偏仪对折射率、介电常数等光学性质进行了表征。使用Gaussian 16包和B3LYP方法基集6-311 + + **对所有分子化合物进行计算研究,以确定分子结构、优化的几何形状、电子和光学性质。这些性质的洞见在负责电子密度变化的量子力学描述符方面是最好的可视化。合成的含硝基席夫碱化合物具有广泛的应用前景,能隙为3.08 eV,折射率为2.074,介电常数为4.303,是一种优异的有机半导体材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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