MNDO calculations and the non-planarity of arylamino groups

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Abstract
Factors determining the geometry of arylamino groups were investigated using MNDO semi-empirical molecular orbital calculations with full geometry optimization. The species studied were aniline, ring-protonated anilines, aminopyridines, and aminopyridines protonated at the ring nitrogen. The amino group is calculated to be pyramidal with its nitrogen atom displaced from the plane of the aromatic ring unless the nitrogen lone pair is conjugated with a positive centre, when the amino group becomes coplanar with the ring.

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