Basicities of primary arylamines and calculated amine nitrogen electronic charges

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Sérgio Roberto de Andrade Leite

Abstract

Mülliken charges on nitrogen atoms were calculated for several arylamines, utilizing the AM1 Quantum Chemistry method, relating their values to experimental amine pKa . Direct relation between pKa and nitrogen charges was found. The amines energies of protonation, calculated by the same method, also correlate directly with these charges.

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Leite, S. R. de A. (1998). Basicities of primary arylamines and calculated amine nitrogen electronic charges. Eclética Química, 23(1), 71–80. https://doi.org/10.26850/1678-4618eqj.v23.1.1998.p71-80
Section
Original articles

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