Cobalt-catalyzed hydroformylation and cobalt carbonyl clusters: Recent computational studies

Chunfang Huo, Matthias Beller, Haijun Jiao

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


Recent density functional theory computations of cobalt-catalyzed hydroformylation of propene, N-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 modern computational chemistry provides not only qualitative but also quantitative aspects of catalytic reactions.

Original languageEnglish
Title of host publicationComputational Organometallic Chemistry
PublisherSpringer-Verlag Berlin Heidelberg
Number of pages36
ISBN (Electronic)9783642252587
ISBN (Print)3642252575, 9783642252570
StatePublished - 1 May 2014
Externally publishedYes


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