Boron–boron quadruple bond in Li3B2− and Li4B2 clusters. Issue 37 (14th September 2021)

• Record Type: Journal Article
• Authors: Kalita, Amlan J.; Rohman, Shahnaz S.; Kashyap, Chayanika; Ullah, Sabnam S.; Baruah, Indrani; Mazumder, Lakhya J.; Das, Kanwaki; Guha, Ankur K.
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 37(2021)
• Page Start: 20985
• Page End: 20988
• Publication Date: 2021-09-14
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp03664e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Quantum chemical calculations predict the presence of quadruple bonding in Li3 B2 − ions and neutral Li4 B2 clusters. The quadruple bonding is retained during the isomerization process. Abstract : 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 C2 has been proposed, no such proposal exists for B2 . Here we report the unprecedented B–B quadruple bonding in Li3 B2 − and Li4 B2 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B quadruple bonding interaction.