The theoretical calculation of basicities: an homologous amine series

P.M. King, C.A. Reynolds, W.G. Richards

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The relative pKa values of methyl-substituted ammonia homologues have been calculated a priori using a combined ab initio/free energy perturbation approach. The dependence of the results on basis set and geometry employed is investigated, and a detailed comparison with simulation data from another source is made. In general it is found that while relative pK, values can be calculated with a fair degree of accuracy the reproduction of subtle trends, where hydration effects are of crucial importance, is a far greater problem.
Original languageEnglish
Pages (from-to)205-221
Number of pages17
JournalJournal of Molecular Structure: THEOCHEM
Volume208
Issue number3-4
DOIs
Publication statusPublished - Sep 1990
Externally publishedYes

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