Taking solution proton NMR to its extreme: prediction and detection of a hydride resonance in an intermediate-spin iron complex
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 shi...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
November 29, 2018
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| In: |
Journal of the American Chemical Society
Year: 2018, Volume: 140, Issue: 50, Pages: 17413-17417 |
| ISSN: | 1520-5126 |
| DOI: | 10.1021/jacs.8b11330 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/jacs.8b11330
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| Author Notes: | Jonas C. Ott, Hubert Wadepohl, Markus Enders, Lutz H. Gade |
| Summary: | 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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| Item Description: | Gesehen am 12.03.2020 |
| Physical Description: | Online Resource |
| ISSN: | 1520-5126 |
| DOI: | 10.1021/jacs.8b11330 |