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; Bahoueddine Tangour

Article | Open Access

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

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ABSTRACT:

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)