Embedded Tautomerism in a DADNE embedded pull-push structure- A DFT treatise

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Field Value
 
Title Embedded Tautomerism in a DADNE embedded pull-push structure- A DFT treatise
 
Creator Lemi Türker
 
Subject NICS
aromaticity
pull-push
tautomerism
explosives
DADNE
Chemistry
 
Description 1,5-Type proton tautomerism of 2-(dinitromethylene)-4,5-dinitro-2,3-dihydro-1H-imidazole structure is considered within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). One of the pentad tautomers has been found to be almost as stable as the parent structure. The local aromaticity search (NICS(0)) indicated that both of the structures have an embedded aromatic imidazole ring system, which is not expected at first sight for the parent structure and possible causes of it are sought. Also, various quantum chemical results, calculated IR, and UV spectra are obtained and discussed.
 
Publisher PURKH
 
Date 2020-08-15
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
 
Format application/pdf
 
Identifier https://purkh.com/index.php/tochem/article/view/844
 
Source To Chemistry Journal; Vol. 6: May - August 2020; 199-208
2581-7507
 
Language eng
 
Relation https://purkh.com/index.php/tochem/article/view/844/786
 
Rights Copyright (c) 2020 Lemi Türker
https://creativecommons.org/licenses/by/4.0
 

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