Simple Method for the Estimation of pKa of Amines

Croatica Chemica Acta

Juranić, Ivan¹ 

[1] Department of Chemistry, University of Belgrade, P.O.Box 473, 11001 Belgrade, Serbia

关键词: amine pKa constants;    partial atomic charges;    MNDO-PM6 calculations;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

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...

【 授权许可】

Unknown