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
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
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
Language eng
Relation https://purkh.com/index.php/tochem/article/view/844/786
Rights Copyright (c) 2020 Lemi Türker

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