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Protonation of aminopyrone: A four centers problem, CNDO /2 versus MNDO study

Hacène Meghezzi, Abdou Boucekkine, Bellara Nedjar Kolli, Maâmar Hamdi

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Abstract

Abstract The mechanism of protonation of aminopyrones and the nature of the protonated forms are of some interest because of the biological importance of these compounds. The use of CNDO/2 molecular electrostatic potentials contour maps shows that the most reactive centre is the extracyclic oxygen. MNDO protonation energies confirm the protonation of this atom and elucidate the basicity of the nitrogen atom. The effect of a N substitution on the basicity of the N13 atom has been studied. The calculations are in agreement with preliminary experimental results.

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Abstract The mechanism of protonation of aminopyrones and the nature of the protonated forms are of some interest because of the biological importance of these compounds. The use of CNDO/2 molecular electrostatic potentials contour maps shows that the most reactive centre is the extracyclic oxygen. MNDO protonation energies confirm the protonation of this atom and elucidate the basicity of the nitrogen atom. The effect of a N substitution on the basicity of the N13 atom has been studied. The calculations are in agreement with preliminary experimental results.

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Available abstract

Abstract The mechanism of protonation of aminopyrones and the nature of the protonated forms are of some interest because of the biological importance of these compounds. The use of CNDO/2 molecular electrostatic potentials contour maps shows that the most reactive centre is the extracyclic oxygen. MNDO protonation energies confirm the protonation of this atom and elucidate the basicity of the nitrogen atom. The effect of a N substitution on the basicity of the N13 atom has been studied. The calculations are in agreement with preliminary experimental results.

Key concepts: Protonation, MNDO, CNDO/2, Chemistry, Nitrogen atom, Oxygen atom, Atom (system on chip), Computational chemistry

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