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Computational Investigations into the Mechanisms of Trans-Selective Hydrogenation and Hydrometalation of Alkynes

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Wolf,  Lawrence M.
Department of Chemistry, University of Massachusetts Lowell;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Wolf, L. M., & Thiel, W. (2019). Computational Investigations into the Mechanisms of Trans-Selective Hydrogenation and Hydrometalation of Alkynes. In M. Zhou (Ed.), Catalysis by Metal Complexes & Nanomaterials - Fundamentals & Applications (pp. 57-69). Washington: American Chemical Society. doi:10.1021/bk-2019-1317.ch003.


Cite as: https://hdl.handle.net/21.11116/0000-0004-C278-A
Abstract
An overview on the mechanisms of the trans-selective hydrogenation and hydrometalation of alkynes using a CpRuL catalyst is provided. Unlike the more common mode of hydrogenation, syn, this select ruthenium catalyst system uniquely favors the products resulting from anti-addition across the alkyne π-system. The primary focus is summarizing the results of computational studies on the mechanism of these reactions, including key experimental supporting evidence. This chapter addresses hydrogenation, hydrosilylation, hydrostannation, and hydroboration. An overview of the mechanisms for all of these processes is highlighted.