Theoretical Studies on Controlling of Chemical Reactions Catalyzod by Transidon Metal Complexes

点击翻译按钮获取中文摘要

Transition states as well as reactive intermediates play important roles in catalytic reactions, and it is essential in understanding such reactions and designing new reactions to know the geometrical and electronic structures of these transient species. Accordingly, we have theoretically investigated the reaction mechanism and die factors controlling diem by using die hybrid density functional theory and ab initio molecular orbital method. The subjects covered are 1) highty ortho selective addition of aromatic CH bond to olefin catalyzed by Ru(H)_2(COXPR_3)_2 complex, 2) structure and reactivity of (substituted arene)Cr(CO)_3 complexes, 3) anti-Markovnikov regiochemistry in ruthenium-catalyzed hydration of 1 - Alkynes, 4) CO insertion into Pd-carbon bond on Pd-Co heterodinuclear complex, 5) CH bond activation of benzimidazole by trinuclear Ru complex, 6) electronic effect of substituted phosphine ligands, 7) atomic and group electronegativities, and 8) a consistent approach toward atomic radii.