Inorganic fullerene clusters have attracted widespread attention due to their highly symmetrical geometric structures and intrinsic electronic properties. However, cage-like clusters composed of heavy metal elements with high symmetry are rarely reported, and their synthesis is also highly challenging. In this paper, we present the synthesis of a ^4? cluster that incorporates a {Bi₂₀} cage with pseudo–I_h symmetry, making it the largest main group metal cluster compound composed of the bismuth element to date. Magnetic characterization and theoretical calculations suggest that the spin state of the overall cluster is a quartet. Quantum chemical calculations reveal that the ^3? cluster has the similar electronic configuration to C₆₀^6? and ^6? cluster exhibits a unique open-shell aromatic character.

This work has been carried out by Cong-Cong Shu and Prof. Zhong-Ming Sun from Nankai University, Dr. Dariusz W. Szczepanik from the Jagiellonian University, Dr. Álvaro Muñoz-Castro from the University of San Sebastián and Prof. Miquel Solà from the DiMoCat group of the Institute of Computational Chemistry and Catalysis of the University of Girona.

It has been recently published open access in Journal of the American Chemical Society:

C.-C. Shu, D. W. Szczepanik, A. Muñoz-Castro, M. Solà and Z.-M. Sun*.

“4?: An Endohedral Inorganic Fullerene with Spherical Aromaticity.”

J. Am. Chem. Soc., 2024, 146, 14166-14173.

DOI: 10.1021/jacs.4c03024

Girona, June 5th, 2024
For more info: ges.iqcc@udg.edu