Computational aspects, acetylene chemistry

Plattner, DA, Li Y, Houk KN (1995) Modern Computational and Theoretical Aspects of Acetylene Chemistry. In Stang PJ, Diederich F (eds) Modern Acetylene Chemistry. VCH, Weinheim, p 1... 

Modern Computational and Theoretical Aspects of Acetylene Chemistry... 

Abstract Recent density functional theory computations of cobalt-catalyzed hydroformylation of propene, A -vinyl acetamide, 1,3-butadiene, acetylene, propyne, and allene and the urea formation from methyl amine as well as Pauson-Khand reaction have been reviewed. The detailed catalytic mechanism and regioselectivity have been discussed and compared with the available experimental data. It shows that modem computational chemistry provides not only qualitative but also quantitative aspects of catalytic reactions. 

---