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 Theoretical Study of Proton Affinities of Some N-Bases of Biological Importance

M. Remko

Department of Chemical Theory of Drugs, Faculty of Pharmacy, Comenius University, CS-832 32 Bratislava


Abstract: Ab initio SCF (MINI-1 base) and AM1 methods have been used to calculate the vapour phase proton affinities of substituted methylamines. Our calculations have shown that the MINI-1 proton affinities are superior to those calculated using another minimum basis set (STO-3G). As regards the AM1 results, the absolute values of the proton affinities are about 5 % lower than the corresponding vapour phase experimental enthalpies. However, the agreement with experiments is much better for the AM1 method in comparison with the MINI-1 ab initio calculations. Moreover, the AM1 quantum-chemical method has been used for the determination of the proton affinities of some local anaesthetics.

Full paper in Portable Document Format: 472a69.pdf


Chemical Papers 47 (2) 69–71 (1993)

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