Citation: Yubang Liu, Jiaxin Lin, Huayu Liang, Yinwu Li, Zhuofeng Ke. Computational insights into three-centre four-electron bridging hydride bond in boryl type PBP-M dihydride complexes^{✰ ✩}[J]. Chinese Chemical Letters, ;2025, 36(5): 110291. doi: 10.1016/j.cclet.2024.110291 shu

Computational insights into three-centre four-electron bridging hydride bond in boryl type PBP-M dihydride complexes^{✰ ✩}

School of Materials Science & Engineering, PCFM Lab, the Key Laboratory of Low-carbon Chemistry & Energy Conservation of Guangdong Province, Sun Yat-sen University, Guangzhou 510275, China

liyw86@mail.sysu.edu.cn

kezhf3@mail.sysu.edu.cn

junwuhkust@ust.hk

Received Date: 27 February 2024
Revised Date: 15 July 2024
Accepted Date: 23 July 2024
Available Online: 23 July 2024

Figures(7)

Metal hydrides serve as crucial intermediates in many chemical processes, facilitating the utilization of hydrogen resources. Traditionally, three-centre metal hydrides have been viewed as less reactive due to their multi-stabilization effects. However, recent discoveries show the "three-centre four-electron" (3c-4e) bridging hydride bond exhibits significant activity in boryl transition metal systems. This research employs computational techniques to explore the factors that influence the formation of the 3c-4e bridging hydride, focusing on boryl 3d non-noble transition metals ranging from chromium (Cr) to nickel (Ni). By analyzing bond distances and bond orders, the study sheds light on the electronic and structural characteristics of the B-H-M bridging hydride. It reveals a clear link between the metal centre's redox properties and the emergence of bridging hydrides. Specifically, metal centres like Cr and Co, which have lower oxidation states and electronegativity, are more inclined to form active 3c-4e bridging hydrides. These insights, derived from computational analyses, offer valuable guidelines for the development of active 3c-4e bridging metal hydrides, thereby contributing to the advancement of new hydrogen transformation catalysts.
- Three-centre four-electron bond,
- Metal-hydride,
- Boryl ligand,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

Computational insights into three-centre four-electron bridging hydride bond in boryl type PBP-M dihydride complexes✰ ✩

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通讯作者: 陈斌, bchen63@163.com

Computational insights into three-centre four-electron bridging hydride bond in boryl type PBP-M dihydride complexes^{✰ ✩}