A DFT Study on Benzotrifuroxan and its Isomers
- 12 February 2010
- journal article
- research article
- Published by Taylor & Francis Ltd in Polycyclic Aromatic Compounds
- Vol. 30 (1), 44-60
- https://doi.org/10.1080/10406631003608479
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.Keywords
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