Theoretical Investigation On Organic Molecules-Catalyzed Reaction And Organic Functionalization On The Si(100)-2×1 Surface Using DFT Methods

Great achievements have been made recently in the organocatalytic and metal-catalytic asymmetric reaction, proline-catalyzed direct asymmetric Aldol reactions, fructose-catalyzed asymmetric epoxidation, cyclic dipeptide-catalyzed asymmetric hydrocyanation reactions of aromatic aldehyde, and Urea-catalyzed asymmetric Strecker reactions are the representative examples. Theoretical studies of reaction mechanism by computational methods have been greatly facilitated by innovation of computer technology and development of the methods. Recently, B3LYP methods have been applied for non-metal small molecular catalytic reaction and have achieved the considerable results. Our results provide detailed information on the transition states of some several small-molecular catalyzed organic reaction and should be helpful for the designing the new efficient catalysts. Meanwhile, as the dimension of semiconductor devices approach the molecular scale, an atomic level understanding of the surface chemical processes involved in semiconductor fabrication becomes increasingly valuable. Moreover, the incorporation of new inorganic and organic materials into semiconductor devices can be facilitated if a systematic relationship between the electronic structure of semiconductor surfaces and their relativities toward inorganic and organic compounds can be developed. Therefore, quantum chemistry associated with surface analytical techniques is used to investigate the key surface reactions involved in the growth and functionalization of group-IV semiconductor surfaces. Our studies of the chemistry of organic functional groups at the semiconductorsurfaces show that the reactivity of semiconductor surfaces can be treated within a localized molecular framework. Our results have forecasted the mechanism and enatioselectivities of small molecular-catalyzed reaction and should be helpful for the designing new efficient catalysts. The absorption of vinylalcohol at the Si(100)-2×1 and Ge(100)-2×1 surface have contributed to the elucidation of the selectivity and competition of mutli-functional organic molecule at the semiconductor surface。...