Journal
ORGANOMETALLICS
Volume 30, Issue 3, Pages 547-555Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om100907y
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- U.S. Department of Energy [FG02-86ER13569]
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The isomerization of 2-methyl-3-butenenitrile (2M3BN) carried out by [Ni(dippe)H](2) can follow either a C-CN activation pathway to form the linear product 3-pentenenitrile (3PN) or a C-H activation pathway to give the branched olefin product 2-methyl-2-butenenitrile (2M2BN). Both pathways have been studied by DFT calculation methods, and the results match well with those observed in stoichiometric experiments. A detailed mechanism has been proposed and tested on several other model bisphosphine ligands to investigate the bite angle and electronic effects on the selectivity of nickel bisphosphine catalysts.
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