title: Ultrashort Beryllium-Beryllium Distances Rivalling Those of Metal-Metal Quintuple Bonds Between Transition Metals.
abstract: Chemical bonding is at the heart of chemistry. Recent work on high bond orders between homonuclear transition metal atoms has led to ultrashort metal-metal (TM-TM) distances defined as dM-M<1.900 Å. The present work is a computational design and characterization of novel main group species containing ultrashort metal-metal distances (1.728-1.866 Å) between two beryllium atoms in different molecular environments, including a rhombic Be2X2(X=C, N) core, a vertical Be-Be axis in a 3D molecular star, and a horizontal Be-Be axis supported by N-heterocyclic carbene (NHC) ligands. The ultrashort Be-Be distances are achieved by affixing bridging atoms to attract the beryllium atoms electrostatically or covalently. Among these species are five global minima and one chemically viable diberyllium complex, which provide potential targets for experimental realization.
authors.affiliation: The Key Lab of Energy Conversion and Storage of Shanxi Province and the Key Lab of Chemical Biology and Molecular Engineering of the Ministry of Education of China, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, 030006, P.R. China.
authors.forename: Caixia
authors.initials: C
authors.lastname: Yuan
authors.affiliation: The Key Lab of Energy Conversion and Storage of Shanxi Province and the Key Lab of Chemical Biology and Molecular Engineering of the Ministry of Education of China, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, 030006, P.R. China.
authors.forename: Xue-Feng
authors.initials: XF
authors.lastname: Zhao
authors.affiliation: The Key Lab of Energy Conversion and Storage of Shanxi Province and the Key Lab of Chemical Biology and Molecular Engineering of the Ministry of Education of China, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, 030006, P.R. China.
authors.forename: Yan-Bo
authors.initials: YB
authors.lastname: Wu
authors.affiliation: Department of Chemistry, University of Colorado Denver, Campus Box 194, P.O. Box 173364, Denver, CO, 80217-3364, USA.
authors.forename: Xiaotai
authors.initials: X
authors.lastname: Wang
keywords: NHC complexes; low-valent beryllium clusters; metal−metal bonding; ultrashort metal−metal distances