Alkali Metal Decorated Planar Tetracoordinate Hydrogen

Despite the long list of planar tetracoordinate atoms, hydrogen is elusive. This is especially due to the inherent ability of hydrogen to form multicenter bonds with other centers. Herein, we introduce the first planar tetracoordinate hydrogen atom (ptH) in the global minimum geometry of a C 2v symm...

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Published in:Inorganic chemistry 2023-12, Vol.62 (51), p.20919-20922
Main Authors: Sarmah, Kangkan, Kalita, Amlan Jyoti, Guha, Ankur K.
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description Despite the long list of planar tetracoordinate atoms, hydrogen is elusive. This is especially due to the inherent ability of hydrogen to form multicenter bonds with other centers. Herein, we introduce the first planar tetracoordinate hydrogen atom (ptH) in the global minimum geometry of a C 2v symmetric Li4H4 – cluster. Bonding analysis indicates that the central hydrogen atom is stabilized by multicenter bonding with four surrounding Li atoms. Natural charge analysis reveals that the central hydrogen is acting like a hydride, which is strongly attracted by the positively charged surrounding lithium centers. The ptH structure is stabilized by strong electrostatic attraction as well as extensive multicenter bonding. Aromaticity has no role to play here. The cluster is dynamically stable and is expected to be detected in the gas phase. Introduction of a heavier alkali metal such as sodium makes the planar C 2v cluster a local minimum with slightly higher energy than the linear global minimum geometry.
doi_str_mv 10.1021/acs.inorgchem.3c03836
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title Alkali Metal Decorated Planar Tetracoordinate Hydrogen
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