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On the Interplay between Charge-Shift Bonding and Halogen Bonding.

Serigne Sarr1, Jérôme Graton1, Gilles Montavon2

  • 1CEISAM, UMR CNRS 6230, Université de Nantes, 44000, Nantes, France.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 4, 2019
PubMed
Summary
This summary is machine-generated.

Astatine (At) is a weak halogen-bond donor, contrary to expectations. Charge-shift bonding in C-X bonds explains this, overriding polarizability effects in predicting halogen-bond strength.

Keywords:
astatinebond theorynoncovalent interactionsquantum chemical topologyrelativistic effects

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Area of Science:

  • Quantum chemistry
  • Chemical bonding
  • Halogen bonding

Background:

  • Halogen bonds are crucial non-covalent interactions.
  • Astatine (At) is predicted to be a strong halogen-bond donor due to its high polarizability.
  • Understanding factors influencing halogen-bond strength is essential for predicting molecular interactions.

Purpose of the Study:

  • To investigate the halogen-bond donating ability of astatine.
  • To analyze the role of relativistic effects and charge-shift bonding in halogen bonds.
  • To identify the key factors determining halogen-bond strength, challenging existing paradigms.

Main Methods:

  • Relativistic quantum chemical calculations were performed.
  • Complexes of halide anions with Y3C-X (Y=F to At, X=I, At) donors were studied.
  • Quantum Chemical Topology (QCT) descriptors were used to analyze bonding characteristics.

Main Results:

  • Astatine-based donors (At3C-At) showed weaker halogen-bond donating ability than iodine-based donors (I3C-I).
  • This unexpected trend was attributed to the influence of charge-shift bonding within the C-X bonds.
  • Charge-shift bonding was found to quantitatively predict halogen-bond strength, overriding polarizability.

Conclusions:

  • Charge-shift bonding significantly impacts halogen-bond strength, explaining deviations from polarizability trends.
  • The study provides a new perspective on halogen bonding, highlighting the importance of electronic structure over simple polarizability.
  • This work rationalizes previously observed outlier halogen-bond complexes.