Croatica Chemica Acta, Vol. 87 No. 4, 2014.
Original scientific paper
https://doi.org/10.5562/cca2462
Simple Method for the Estimation of pKa of Amines
Ivan Juranić
orcid.org/0000-0003-1049-9725
; Department of Chemistry, University of Belgrade, P.O.Box 473, 11001 Belgrade, Serbia
Abstract
A simple and efficient model for the estimation of alkylamine basicities (through corresponding pKa values) is developed. Model uses partial atomic charges of hydrogen and of neighboring nitrogen cal-culated by MNDO-PM6 semiempirical model, taking into account the order of the substitution on nitrogen.
Keywords
amine pKa constants; partial atomic charges; MNDO-PM6 calculations
Hrčak ID:
131527
URI
Publication date:
22.12.2014.
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