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Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
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Planar Hexacoordinate Beryllium: Covalent Bonding Between s-block Metals.

Bo Jin1,2, Xiao-Ling Guan2, Miao Yan1

  • 1Department of Chemistry, Xinzhou Normal University, Xinzhou, Shanxi, 034000, P. R. China.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|September 11, 2023
PubMed
Summary

Researchers created a novel planar hexacoordinate beryllium cluster (Be©Be6 Cl6), demonstrating significant covalent bonding and aromaticity. This stable structure challenges previous assumptions about s-block metal coordination chemistry.

Keywords:
covalentdouble aromaticityglobal minimumplanar hexacoordinate berylliums-block metals

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Achieving planar hypercoordinate s-block metal arrangements via covalent bonding is difficult due to inherent ionicity.
  • Previous studies have not reported stable, neutral, planar hexacoordinate s-block metal compounds.

Purpose of the Study:

  • To report the first neutral binary global minimum featuring a planar hexacoordinate beryllium atom.
  • To investigate the bonding, stability, and electronic properties of this novel cluster.

Main Methods:

  • Computational modeling to determine the global minimum structure.
  • Energy Decomposition Analysis-Natural Orbitals for Chemical Valence (EDA-NOCV) to analyze bonding.
  • Wiberg bond index calculation to quantify covalent interactions.

Main Results:

  • Discovery of a star-like phBe cluster (Be©Be6 Cl6) with a central planar hexacoordinate beryllium atom.
  • Demonstration of significant covalent interactions between beryllium and chlorine atoms.
  • Identification of dynamic stabilization through geometric and electronic factors, including double aromaticity (6σ/2π).

Conclusions:

  • The synthesized cluster exhibits exceptional electronic, dynamic, and thermodynamic stability.
  • This finding represents a significant advancement in understanding hypercoordinate s-block metal chemistry.
  • The cluster serves as a promising target for future synthetic endeavors.