2-[2-(4-芳基氨基)-4-苯基氨基噻唑-5-油基]萘的合成、计算及抗氧化研究

Q4 Earth and Planetary Sciences
J. Jebalenet, J. Jenisha, Reji T.F. Abbs Fen
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引用次数: 0

摘要

合成了化合物2-[2-(4-芳基氨基)-4-苯基氨基噻唑-5-油基]萘,并用红外光谱、电子参数、抗氧化等理化方法对其进行了表征。在B3LYP/6-31G理论水平上,利用Gaussian 09W软件对2-[2-(4-芳基氨基)-4-苯基氨基噻唑-5-酰基]萘烯的几何和电子特性进行了理论计算。预测的几何特征与已发表的具有相似结构的2-[2-(4-芳基氨基)-4-苯基氨基噻唑-5-油基]萘的几何特征接近。根据优化,几何参数取决于原子的大小、成键性质和电荷转移。估计的MOs有助于确定优化后化合物的集体电子特性。另一方面,能隙是化学反应性、动力学稳定性和极化性的量度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis, computational and anti-oxidant studies of 2-[2-(4-arylamino)-4-phenylaminothiazol-5-oyl]naphthalene
The compound 2-[2-(4-arylamino)-4-phenylamino thiazol-5-oyl]naphthalene was synthesized and characterized by different physico-chemical techniques such as IR, electronic parameters, antioxidant studies etc. The geometrical and electronic characteristics of 2-[2-(4-arylamino)-4-phenylaminothiazol-5-oyl]napht halene were calculated theoretically using the Gaussian 09W software at the B3LYP/6-31G level of theory. The predicted geometrical characteristics are close to those published for 2-[2-(4-arylamino)-4-phenylaminothiazol-5-oyl]naphthalene with similar structures. Geometrical parameters are dependent on the atom's size, bonding nature and charge transfer according to optimization. The estimated MOs are helpful in determining the optimised compounds' collective electronic characteristics. Energy gap, on the other hand, is a measure of chemical reactivity, kinetic stability and polarizability.
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来源期刊
CiteScore
0.50
自引率
0.00%
发文量
195
审稿时长
4-8 weeks
期刊介绍: Information not localized
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