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Title: Synthesis, Spectroscopic & DFT studies of Novel N-((1H-benzo[d]imidazol-1-yl) methyl)-N-(2-(trifluoromethyl)phenyl)-4,5-dihydrothiazol-2-amine
Authors: Afza, Nishat
Devi, Poornima
Verma, Anil Kumar
Shukla, Shraddha
Parveen, Huda
Kumar, Roop
Rai, Sonam
Bishnoi, Abha
Keywords: DFT;Thermodynamic;Spectroscopic properties
Issue Date: Jul-2021
Publisher: NIScPR-CSIR, India
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.
Page(s): 504-512
ISSN: 0975-0959 (Online); 0301-1208 (Print)
Appears in Collections:IJPAP Vol.59(07) [July 2021]

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