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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

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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
 
Creator Afza, Nishat
Devi, Poornima
Verma, Anil Kumar
Shukla, Shraddha
Parveen, Huda
Kumar, Roop
Rai, Sonam
Bishnoi, Abha
 
Subject DFT
Thermodynamic
Spectroscopic properties
 
Description 504-512
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.
 
Date 2021-07-19T06:51:41Z
2021-07-19T06:51:41Z
2021-07
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/57727
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.59(07) [July 2021]