查耳酮的溴化作用

IF 1.2 Q3 MULTIDISCIPLINARY SCIENCES
Kosrat N. Kaka, R. A. Omer, Dyari M. Mamada, Aryan F. Qader
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引用次数: 0

摘要

在这项研究工作中,合成了一种新化合物,即 2,6-二溴-2,6-双(溴(苯基)甲基)环己酮 (1),并对其进行了表征,研究其在有机电子设备中的可能应用。傅立叶变换红外光谱、1H 和 13C-NMR 光谱测量证实了该化合物的形成。此外,还利用密度泛函理论(DFT)对该化合物的光谱和光电特性进行了理论研究。其中,B3LYP/cc-pVDZ 水平用于发现化合物的静电位和前沿分子轨道。将 DFT 预测的理论研究结果与该化合物溶解于各种溶剂后的紫外可见光谱的实验结果进行了比较。结果显示,该化合物的实验带隙能为 3.17 eV,而理论计算值为 3.33 eV。这些结果表明,2,6-二溴-2,6-双(溴(苯基)甲基)环己酮有可能应用于有机电子器件中。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Bromination of Chalcone
In this research work, a new compound, namely 2,6-dibromo-2,6-bis(bromo(phenyl)methyl)cyclohexanone (1), is synthesized and characterized for possible applications in organic electronic devices. The formation of the compound was confirmed by Fourier-transform infrared spectroscopy, 1H-, and 13C-NMR spectroscopy measurements. Furthermore, the spectroscopic and optoelectronic properties of the chemical compound were theoretically investigated using density-functional theory (DFT). Herein, the B3LYP/cc-pVDZ level was used to discover the compound electrostatic potentials and frontier molecular orbitals. The theoretical investigations predicted by DFT were compared with the experimentally obtained results from the ultraviolet visible spectra of the compound after being dissolved in various solvents. Results showed that the experimental band-gap energy of the compound is 3.17 eV, whereas its theoretical value was calculated to be 3.33 eV. The outcome of the achieved results suggests the viability of 2,6-dibromo-2,6-bis(bromo(phenyl)methyl)cyclohexanone for possible applications in organic electronic devices
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来源期刊
ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY
ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY MULTIDISCIPLINARY SCIENCES-
自引率
33.30%
发文量
33
审稿时长
16 weeks
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