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Our investigations concerning the protonaffmity of aliphatic amines have been confined so far to primary unbranched species. In order to gain further information about the applicability and the limitations of the statements derived from the results of the previous calculations, we extended our investigations to some tertiary, secondary and branched primary amines. Correlations between the experimental protonaffinities and the Mulliken charges of the nitrogen atom and the NH x -group (x = 0, 1, 2) of the amines, as well as those of the NH x + 1  ,-group of the corresponding ammonium cations have been found. However, these correlations only hold within the different groups of amines (primary, secondary and tertiary) and not between them. A somewhat better correlation throughout all groups is found if one compares the charges of the protons in the NH x + 1 -groups of the ammonium cations with the experimental protonaffinities of the parent amines but deviations from the expected order are found in this case, too. This shows the limited value of charges as calculated by the methods used here, in predicting the relative order of protonaffinities of amines if they belong to different groups.

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Quantenchemische Rechnungen an Stickstoffbasen Teil 3*. Ab initio- und semiempirische Rechnungen zur Protonenaffinität einiger sekundärer, tertiärer sowie verzweigter primärer aliphatischer Amine