过渡金属ruⅱ-n化合物催化酯的氢化反应的理论研究-theoretical study on hydrogenation of ester catalyzed by transition metal ru ⅱ - n compound.docxVIP

曲阜师范曲阜师范大学硕士论文10% with a). The reason is due to the fact that the Ru-P bond is stronger than the Ru-N bond.In summary, we proposed a new mechanism for the reaction of esters withdihydrogen, which is helpful for designing such kinds of new catalytic reaction systems. We also explained why the Ru(II)PNN-type catalysts are more effective than the Ru(II)PNP-type in activating the hydrogenation of esters.Keywords: density functional theory (DFT), reaction mechanisms, transition metal Ru(II)PNN compounds, catalytic cycles, transition state, esters, alcohols, hydrogenation目 录第一章 前 言 11.1 金属有机化学的发展