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Polycyclic Aromatic Compounds Volume 30, 2010 - Issue 1
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Original Articles

A DFT Study on Benzotrifuroxan and its Isomers

LEMI TÜRKER Department of Chemistry, Middle East Technical University, Ankara, Turkey
Pages 44-60 | Published online: 12 Feb 2010
 
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Abstract

Benzotrifuroxan is a powerful, hydrogen–free explosive material. It also has an interesting chemistry. Through ring opening and reclosure mechanisms, various isomers are likely to form. In the present study, within the density functional theory (B3LYP/6-31G(d)), isomeric benzotrifuroxans, dinitrosobenzodifuroxans, and tetranitrosobenzomonofuroxans as well as hexanitrosobenzene have been investigated. Also, the monoionic forms of some of these have been considered.

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