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Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond

Carter, Emily A. and Goddard, William A., III (1986) Ab Initio Study of a Carbene Insertion into a Metal-Hydrogen Bond. Abstracts of Papers of the American Chemical Society, 192 . PHYS 102. ISSN 0065-7727.

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The insertion of CH_x fragments into metal-hydrogen bonds has long been proposed as the chain initiation step in the Fischer-Tropsch synthesis of alkanes and alkenes. As a model for this important elementary reaction, the mechanism by which CH_2 inserts into a Ru-H bond has been determined by calculations along the reaction path using analytic gradient techniques. The quantitative energetics (activation energy and exothermicity) have been refined using a full valence CI (among the active orbitals) MC-SCF description for each point along the reaction coordinate. Qualitative features of the reaction will be emphasized (e.g. orbital character changes upon approach to the transition state).

Item Type:Article
Carter, Emily A.0000-0001-7330-7554
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1986 American Chemical Society.
Record Number:CaltechAUTHORS:20140722-105203737
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:47397
Deposited By: Tony Diaz
Deposited On:22 Jul 2014 18:37
Last Modified:09 Mar 2020 13:18

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