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Ultrashort Beryllium−Beryllium Distances Rivalling Those of Metal−Metal Quintuple Bonds Between Transition Metals
Author(s) -
Yuan Caixia,
Zhao XueFeng,
Wu YanBo,
Wang Xiaotai
Publication year - 2016
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201609455
Subject(s) - beryllium , covalent bond , transition metal , metal , crystallography , materials science , homonuclear molecule , chemical physics , chemistry , molecule , metallurgy , organic chemistry , catalysis
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 d M−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 Be 2 X 2 (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.