Taking Solution Proton NMR to Its Extreme: Prediction and Detection of a Hydride Resonance in an Intermediate-Spin Iron Complex

• DOI: 10.1021/jacs.8b11330
• Publication Date: 2018-11-29T09:29:18Z
• Authors: Jonas C. Ott; Hubert Wadepohl; Markus Enders; Lutz H. Gade
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

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.