Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 140, Issue 50, Pages 17413-17417Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.8b11330
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Funding
- Heidelberg University
- state of Baden-Wurttemberg through bwHPC
- German Research Foundation [INST 40/467-1 FUGG]
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Guided by DFT based modeling the chemical shift range of a hydride resonance in the proton nuclear magnetic resonance (NMR) spectrum of the intermediate-spin, square planar iron complex (tBu)(PNP)-Fe-H was predicted and detected as a broad resonance at -3560 ppm (295 K) with a temperature dependent shift of approximately 2000 ppm between 223 and 383 K. The first detection of a metal-bonded hydrogen atom by solution NMR in a complex with a paramagnetic ground state illustrates the interplay of theory and experiment for the characterization of key components in paramagnetic base metal catalysis.
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