Nature of Bonding in Bowl‐Like B36 Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location

• Published in: Chemistry, an Asian journal Vol. 13; no. 9; pp. 1148 - 1156
• Main Authors: Li, Rui, You, Xue‐Rui, Wang, Kang, Zhai, Hua‐Jin
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 04.05.2018
• Subjects: Aromaticity; bond theory; Boron; Chemical bonds; Chemistry; cluster compounds; Clusters; CMOS; density functional calculations; Molecular chains; Molecular orbitals

The bowl‐shaped C6v B36 cluster with a central hexagon hole is considered an ideal molecular model for low‐dimensional boron‐based nanosystems. Owing to the electron deficiency of boron, chemical bonding in the B36 cluster is intriguing, complicated, and has remained elusive despite a couple of pape...