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Simple Method for the Estimation of pKa of Amines

Ivan O. Juranić

Croatica Chemica Acta · 2014 · 46 citations · 25 references

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Concepts

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 calculated by MNDO-PM6 semiempirical model, taking into account the order of the substitution on nitrogen.

References

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