Kalita Amlan J, Rohman Shahnaz S, Sahu Prem P, Guha Ankur Kanti
Advanced Computational Chemistry Centre, Cotton University Panbazar, Guwahati, Assam, 781001, India.
Department of Chemistry, National Institute of Technology, Calicut, Kerala, 673601, India.
Angew Chem Int Ed Engl. 2024 Jan 15;63(3):e202317312. doi: 10.1002/anie.202317312. Epub 2023 Dec 7.
Among the list of planar tetracoordinate atoms, the smallest element hydrogen is missing. No experimental and theoretical evidence have ever been put forwarded. Herein, we introduce the first planar tetracoordinate hydrogen atom (ptH) in the global minimum geometry of In H cluster. Bonding analysis indicates that the central hydrogen atom is acting like a proton and significant charge transfer from the surrounding In framework results in a negative charge of the central hydrogen atom. The proposed global minimum geometry possesses σ-aromaticity and the central hydrogen atom forms unusual multicentre bond with more than three centres.
在平面四配位原子列表中，最小的元素氢缺失。从未有过实验和理论证据被提出。在此，我们在InH团簇的全局最小几何结构中引入了首个平面四配位氢原子（ptH）。键合分析表明，中心氢原子的行为类似于质子，来自周围In框架的显著电荷转移导致中心氢原子带负电荷。所提出的全局最小几何结构具有σ-芳香性，且中心氢原子与三个以上中心形成了不寻常的多中心键。
