A theoretical study of aniline and some derivatives in their ground states

• DOI: 10.1016/0166-1280(93)80024-t
• Publication Date: 2002-07-25T05:18:15Z
• Authors: Alain-Dominique G...; Michel Pesquer
• Keywords: Dimethylaniline

Abstract Geometries and energies of some para-substituted N , N -dimethylaniline derivatives have been calculated using AM1 and ab initio methods for planar and various pyramidal structures with full geometry optimization. The calculated geometry characteristics for aniline show the ability of some theoretical methods to reproduce accurately the experimental data. The influence and interdependence of rotation and inversion angles around C-NX 2 of the amino group are discussed in relation to the nature of the substituents on dimethylaniline. Qualitative and quantitative rules are formulated for the structural properties of these compounds.