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Taking Solution Proton NMR to Its Extreme: Prediction and Detection of a Hydride Resonance in an Intermediate-Spin
Jonas C Ott1, Hubert Wadepohl1, Markus Enders1
1Anorganisch-Chemisches Institut , Universität Heidelberg , Im Neuenheimer Feld 276 , 69120 Heidelberg , Germany.
Abstract:
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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