Predictions of chemical reaction pathways and UV absorption maxima of molecules using ab initio MO calculations

High-level ab initio molecular orbital calculations were performed to predict chemical reaction pathways and UV absorption maxima. It is indicated that the search for transition states in the reaction of disilenes with water by ab initio MO calculations in combination with the frontier MO theory provides a good perspective of the reaction mechanisms. UV absorption maxima of diaminosilylene dimers were estimated within the error of 5 nm in the present ab initio calculations and two possible isomers were clearly distinguishable.