A DFT Study on Benzotrifuroxan and its Isomers

Date

2010-01-01

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/51858

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406631003608479

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “A DFT Study on Benzotrifuroxan and its Isomers,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 44–60, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51858.