THEORETICAL-STUDY OF THE DIMETHYLAMINO RADICAL (CH3)2N AND ITS PROTONATED CATION (CH3)2NH+

In the present work the dimethylamino radical ((CH3)2N) and its proton ated cation ((CH3)2NH+) are investigated by means of ab initio methods . The geometries of various conformations of both compounds are obtain ed with UMP2/6-31G* calculations, while the hyperfine structure and i ts dependence on the geometry is studied using the MRD-CI/B(K) method. The two molecules are compared to study the influence of the protonat ion on geometry and hyperfine structure. The effects of the rotational barriers on the hyperfine structures of (CH3)2N, (CH3CH2)2N and ((CH3 )2CH)2N will be discussed.