Force field parameters for aminoorganosilanes

Force field parameters for new compound classes are an important prerequisite for the fast and reliable modeling of these compounds with commercial available modeling software. The development of MMX force field parameters for aminoorganosilanes is described in this work. Combined efforts have been undertaken including synthesis, structural characterization of suitable compounds, and quantum chemical calculation with a systematic set of model compounds. 1,2-Dibenzylamino-1,2-dichloro-dimethyldisilane has been synthesized and characterized by X-ray structure analysis. It is possible to calculate bond lengths and angles of this and other aminosilanes with the new force field parameters.