Boron-boron quadruple bond in LiB and LiB clusters

Homopolar quadruple bonding in first row p-block elements is expected due to the presence of four valence orbitals accessible for bonding. Although quadruple bonding in C 2 has been proposed, no such proposal exists for B 2 . Here we report the unprecedented B-B quadruple bonding in Li 3 B 2 − and L...

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Published inPhysical chemistry chemical physics : PCCP Vol. 23; no. 37; pp. 2985 - 2988
Main Authors Kalita, Amlan J, Rohman, Shahnaz S, Kashyap, Chayanika, Ullah, Sabnam S, Baruah, Indrani, Mazumder, Lakhya J, Das, Kanwaki, Guha, Ankur K
Format Journal Article
Published 29.09.2021
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Summary:Homopolar quadruple bonding in first row p-block elements is expected due to the presence of four valence orbitals accessible for bonding. Although quadruple bonding in C 2 has been proposed, no such proposal exists for B 2 . Here we report the unprecedented B-B quadruple bonding in Li 3 B 2 − and Li 4 B 2 clusters based on high level theoretical calculations. The quadruple bonding is omnipresent in the global minimum, its nearest energy isomer and the transition states connecting them. Various bonding analyses reveal the unprecedented nature of the B&z.tbd;B quadruple bonding interaction. Quantum chemical calculations predict the presence of quadruple bonding in Li 3 B 2 − ions and neutral Li 4 B 2 clusters. The quadruple bonding is retained during the isomerization process.
Bibliography:10.1039/d1cp03664e
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ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp03664e