Li Jilai, Geng Caiyun, Weiske Thomas, Schwarz Helmut
Institut für Chemie, Technische Universität Berlin, Straße des 17. Juni 115, 10623, Berlin, Germany.
Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, China.
Angew Chem Int Ed Engl. 2020 Jun 8;59(24):9370-9376. doi: 10.1002/anie.202001599. Epub 2020 Apr 6.
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.
本文表明，ReC的孤立长寿命电子态是该双原子离子在氢气热活化中具有明显不同反应活性的根本原因。详细的高水平量子化学计算支持了使用傅里叶变换离子回旋共振质谱在高度稀释气相中获得的实验结果。文中探讨了这些长寿命激发电子态存在的原因以及对氢气分裂不同机制的影响。
