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Protonation of aminopyrone: A four centers problem, CNDO/2 versus MNDO study (1983)

Meghezzi, H. ; Boucekkine, A. ; Kolli, B. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 24 (1983), S. 425-428

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560240408

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