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Synthesis, Spectroscopic & DFT studies of Novel N-((1H-benzo[d]imidazol-1-yl) methyl)-N-(2-(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine
Indian Journal of Pure & Applied Physics ( IF 0.7 ) Pub Date : 2021-07-19
Nishat Afza, Poornima Devi, Anil Kumar Verma, Shraddha Shukla, Huda Parveen, Roop Kumar, Sonam Rai, Abha Bishnoi

Synthesis of N-((1H-benzo[d]imidazol-1-yl)methyl)-N-(2-(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine was done followed by its characterization by various spectral techniques. DFT studies of the compound were performed at B3LYP level to study various structural parameters and thermodynamic variables. The correlation of observed transitions with the electronic transitions had been done via NBO analysis. In addition to it, the HOMO and LUMO energy gaps and identification of sites liable for electrophilic and nucleophilic attack were done by MESP and ESP plots.

中文翻译:

新型 N-((1H-benzo[d]imidazol-1-yl)methyl)-N-(2-(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine 的合成、光谱和 DFT 研究

合成 N-((1H-benzo[d]imidazol-1-yl)methyl)-N-(2-(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine技术。该化合物的 DFT 研究在 B3LYP 水平进行,以研究各种结构参数和热力学变量。观察到的跃迁与电子跃迁的相关性已通过 NBO 分析完成。除此之外,HOMO 和 LUMO 能隙以及易发生亲电和亲核攻击的位点的识别是通过 MESP 和 ESP 图完成的。
更新日期:2021-07-19
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