Theoretical and structural aspects of complexes containing transition metal-carbon single, double and triple bonds are studied intensively in this thesis. Complexes included are transition metal η¹-alkenyl, η²-alkenyl, alkylidene and alkylidyne complexes, which are of great important in many catalytic processes....[ Read more ]

Theoretical and structural aspects of complexes containing transition metal-carbon single, double and triple bonds are studied intensively in this thesis. Complexes included are transition metal η¹-alkenyl, η²-alkenyl, alkylidene and alkylidyne complexes, which are of great important in many catalytic processes.

This thesis first provides a brief qualitative theoretical description of the general bonding pictures of complexes containing transition metal-carbon single, double and triple bonds. Then, problems based on experimental observations concerning structures and stabilites of complexes being chosen are addressed in the following sections. To deal with these problems, ab initio and density function theory calculations are performed on some simplified models and then explanations based on concept of orbital interactions are presented.

In chapters two and three, structural preferences of transition metal η¹- alkenyl and η²-alkenyl complexes are investigated, respectively. Energetic comparisons are made among different geometries of both transition metal η¹- alkenyl and η²-alkenyl complexes. In the fourth chapter, stabilities of two different complexes, four-coordinated transition metal alkylidene and alkylidyne are compared and analyzed, focusing on the factors that governed their relative stabilites. Finally, the thesis ends with concluding remarks.