Missing Recipe in the Na‐B Bond in NaBH3– Cluster

• Published in: ChemistrySelect (Weinheim) Vol. 7; no. 22
• Main Authors: Kalita, Amlan J., Sarmah, Kangkan, Borah, Ritam R., Yashmin, Farnaz, Mazumder, Lakhya J., Purkayastha, Siddhartha K., Das, Kanwaki, Dutta, Trisha, Guha, Ankur K.
• Format: Journal Article
• Language: English
• Published: 13.06.2022
• Subjects: Ab initio calculations; diradical; electron deficient compounds; electronic structure; one electron bond
• ISSN: 2365-6549; 2365-6549
• DOI: 10.1002/slct.202201536

The multifaceted little Na−B bond in NaBH3‐ cluster has been the subject of many recent studies. Many proposals have been put forward for the complete understanding of the chemical bonding in NaBH3‐ cluster. However, none of the studies provided a complete picture. Herein, the missing recipe of the chemical bonding in NaBH3‐ cluster has been identified which completes the description. Our calculations reveal that the chemical bonding in NaBH3‐ cluster is more multifaceted than ever thought. Our finding suggests that the NaBH3‐ cluster features a Na−B one electron bond which is assisted by three 3‐centre‐2‐electron Na‐B−H bond. Detailed topological analyses of electron density and electron localization function at the correlated level reveal such a bonding situation. This missing 3‐centre‐2‐electron Na‐B−H bond completes the description of chemical bonding in NaBH3‐ cluster which is at‐per with the well established bonding scenario for electron deficient compounds. Similar bonding scenario is observed in KBH3−, CuBH3‐ and AuBH3− clusters, further lending support to the complete picture of bonding. The complete description of the Na−B bond in NaBH3‐ cluster is provided which suggests the important role of H atoms in holding the Na atom to form the Na−B bond. These bonds are not exotic, rather common for electron deficient compounds.