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On the crucial role of isolated electronic states in the thermal reaction of ReC+ with dihydrogen

Li, Jilai; Geng, Caiyun; Weiske, Thomas; Schwarz, Helmut

Presented here is that isolated, long-lived electronic states of ReC+ serve as the root cause for distinctly different reactivities of this diatomic ion in the thermal activation of dihydrogen. Detailed high-level quantum chemical calculations support the experimental findings obtained in the highly diluted gas phase using FT-ICR mass spectrometry. The origin for the existence of these long-lived excited electronic states and the resulting implications for the varying mechanisms of dihydrogen splitting are addressed.
Published in: Angewandte Chemie, 10.1002/anie.202001599, Wiley