Mechanism And Intermediates Of The Cycletrimerization Of Acetylene To Benzene With Octacarbonyl Dicobalt

The mechanism details and intermediates of the cyclotrimerization of aetylene to benzene under the catalyzation of octacarbonyl dicobalt are obtained in this work using density functional theory(DFT) which is good at qualitative prediction of transition metal carbonyl complexes. The obtained mechanisms not only agree with the experimental products well, but also confirm and predict the reaction paths, intermediates, step-determining steps, transition states, barriers in details and the influences on the stability of the intermediates. Meanwhile the detailed mechanism and reaction paths data hard to obtain experimentally are also shown theoretically to guide the one going to study the new catalysts for the cyclotrimerization of acetylene and reaction paths.This dissertation consists of four Chapters. Chapter 1 briefly describes the significance, the progress, the synthesis method for benzene and derivatives. In Chapter 2, we describe the theoretical background and methods for mechanisms and intermediates of the cyclotrimerization of acetylene.The detailed corresponding data of reaction paths, intermediates and transition states are discussed in Chapter 3. Chapter 4 is the summation of this dissertation.