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Density functional theory study of indole and highly substituted imidazole derivatives using isodesmic reactions

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Title Density functional theory study of indole and highly substituted imidazole derivatives using isodesmic reactions
 
Creator Kannan, V
Tintu, M T
Sreekumar, K
 
Subject Isodesmic reactions
imidazoles
indoles
heat of formation
 
Description 849-855
Density functional theory studies have been performed on a series of highly substituted imidazole and indole derivatives.
Heats of formation have been calculated using B3LYP functional with 6-31G basis sets by designing isodesmic reaction
conditions. General trend which has been observed in the case of highly substituted imidazoles is that as substitution
increases the heat of formation increases. The HOF of 1,2,4,5-tetraphenyl-1H-imidazole is the largest (131.28 kJ/mol) and
the HOF of 2-(4-chlorophenyl)-1-benzyl-4,5-diphenyl-1H-imidazole (H) is the smallest (85.82 kJ/mol) at the B3LYP/6-31G
level. The relative stability of the substituted imidazoles have been evaluated based on the calculated HOFs and the energy
gap between the frontier molecular orbitals.
 
Date 2023-08-16T12:37:08Z
2023-08-16T12:37:08Z
2023-08
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62452
https://doi.org/10.56042/ijc.v62i8.4774
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(08) [August 2023]