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Title: Isolation of Two Agostic Isomers of an Organometallic Cation: Different Structures and Colors

Two isomers of [CpMo(CO)2(PiPr3)]+ were isolated, and both were characterized by x-ray crystallography and spectroscopic data. The two differ in the location of the agostic interaction with the metal, from either the CH (methine) or CH3 (methyl) group of the ligand. We thank the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences for support of this work. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The computational studies were performed using EMSL, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at PNNL.
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Publication Date:
OSTI Identifier:
Report Number(s):
39732; KC0302010
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Angewandte Chemie International Edition, 52(39):10190-10194
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
Country of Publication:
United States
agostic interactions; density functional calculations; isomers; molybdenum; solid-state structures; Environmental Molecular Sciences Laboratory