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Dative Bonding between Closed-Shell Atoms: The BeF- Anion.

Mallory L Green1, Pearl Jean1, Michael C Heaven1

  • 1Department of Chemistry , Emory University , Atlanta , Georgia 30322 , United States.

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|April 4, 2018
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Summary

The beryllium fluoride anion (BeF-) exhibits strong bonding due to a dative interaction, confirmed by photodetachment spectroscopy and electronic structure calculations. This study explores the unique chemical bonding in BeF- and its electron affinity.

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Area of Science:

  • Quantum Chemistry
  • Spectroscopy
  • Materials Science

Background:

  • Beryllium compounds can display strong interactions even when atoms are nominally closed-shell.
  • Previous examples include the Be2 dimer and He-BeO complex.

Purpose of the Study:

  • To investigate the bonding characteristics of the closed-shell beryllium fluoride anion (BeF-).
  • To determine the vibrational frequency and electron affinity of BeF-.

Main Methods:

  • Photodetachment spectroscopy was employed to measure spectroscopic properties.
  • Electronic structure calculations were performed to model the molecular interactions.
  • Natural bond orbital analysis was used to understand bonding contributions.

Main Results:

  • The electron affinity of BeF was determined to be 104.2 kJ mol-1.
  • A lower bound for the bond energy of BeF- was established at 343 kJ mol-1.
  • Calculations showed good agreement with experimental data, indicating a dative interaction as the primary binding force.

Conclusions:

  • The beryllium fluoride anion (BeF-) is stabilized by a significant dative interaction.
  • Experimental and computational methods confirm the closed-shell nature and strong bonding in BeF-.