Ultrashort Beryllium−Beryllium Distances Rivalling Those of Metal−Metal Quintuple Bonds Between Transition Metals

Caixia Yuan, Xue Feng Zhao, Yan Bo Wu*, Xiaotai Wang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)15651-15655
Number of pages5
JournalAngewandte Chemie - International Edition
Volume55
Issue number50
DOIs
Publication statusPublished - 12 Dec 2016
Externally publishedYes

Keywords

  • NHC complexes
  • low-valent beryllium clusters
  • metal−metal bonding
  • ultrashort metal−metal distances

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