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

Jonas C Ott; Hubert Wadepohl; Markus Enders; Lutz H Gade

doi:10.1021/jacs.8b11330

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

J Am Chem Soc. 2018 Dec 19;140(50):17413-17417. doi: 10.1021/jacs.8b11330. Epub 2018 Dec 5.

Authors

Jonas C Ott¹, Hubert Wadepohl¹, Markus Enders¹, Lutz H Gade¹

Affiliation

¹ Anorganisch-Chemisches Institut , Universität Heidelberg , Im Neuenheimer Feld 276 , 69120 Heidelberg , Germany.

PMID: 30486649
DOI: 10.1021/jacs.8b11330

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.

Publication types

Research Support, Non-U.S. Gov't