Theoretical Model Calculations of the Proton Affinities of Aminoalkanes, Aniline, and Pyridine

It is shown that the MP2(fc)/6-311+G**//HF/6-31G*+ZPE(HF/6-31G*) theoretical model reproduces very well the experimental proton affinities (PAs) of aminoalkanes and of some of their fluoro derivatives as well as the PAs of aniline and pyridine. In all molecules considered the nitrogen is most suscep...

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Veröffentlicht in:	Journal of physical chemistry (1952) 1996-06, Vol.100 (23), p.9698-9702
Hauptverfasser:	Hillebrand, C, Klessinger, M, Eckert-Maksić, M, Maksić, Z. B
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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