Theoretical Thermodynamic Study of the Unexpected Stability and Electrophily of the 7-Methyl 4,6 Dinitro Benzofuroxane (DNBF)
Mohamed Ali Boughdiri, Outaf Fliss, Taoufik Boubaker And Bahoueddine Tangour
Unit
Superelectrophilic compounds present interesting structural properties and chemical behavior. A great of most studied compounds include benzofuroxanic ring and differ by the substitution mode. DFT/B3LYP study have been performed in order to interpret the behavior of one among the most superelectrophilics, the 7-methyl 4,6-dinitrobenzofuroxan (DNBF) in presence of methoxy ion. Geometry, atomic charge distribution, thermodynamic parameters have been calculated for all possible products. The unexpected stability of the ion DNBF- was related to the extension of conjugation on several part of the molecule.
KEYWORDS:Superelectrophilic compounds; 4,6-dinitrobenzofuroxan (DNBF)
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| Copy the following to cite this article: Boughdiri M. A, Fliss O, Boubaker T, Tangour B. Theoretical Thermodynamic Study of the Unexpected Stability and Electrophily of the 7-Methyl 4,6 Dinitro Benzofuroxane (DNBF). Orient J Chem 2006;22(3). |
| Copy the following to cite this URL: Boughdiri M. A, Fliss O, Boubaker T, Tangour B. Theoretical Thermodynamic Study of the Unexpected Stability and Electrophily of the 7-Methyl 4,6 Dinitro Benzofuroxane (DNBF). Orient J Chem 2006;22(3). Available from: http://www.orientjchem.org/?p=19549 |
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