Synthesis, Spectroscopic & DFT studies of Novel N-((1H-benzo[d]imidazol-1-yl) methyl)-N-(2-(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine

Bishnoi, Abha ; Afza, Nishat ; Devi, Poornima ; Verma, Anil ; Shukla, Shraddha ; Parveen, Huda ; Kumar, Roop ; Rai, Sonam

Abstract

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.


Keyword(s)

DFT; Thermodynamic; Spectroscopic properties

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