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Are Heavy Pnictogen-π Interactions Really "π Interactions"?

Eduardo Schiavo1, Kalishankar Bhattacharyya1, Michael Mehring2

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Heavy pnictogen interactions with cyclohexane challenge existing theories. These compounds unexpectedly alter cyclohexane

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Area of Science:

  • Chemical Physics
  • Computational Chemistry
  • Supramolecular Chemistry

Background:

  • Noncovalent interactions involving heavy pnictogens (As, Sb, Bi) and π-arenes are crucial in crystal engineering and catalysis.
  • The strength of these interactions is traditionally attributed to dispersion and donor/acceptor forces, primarily linked to π-arene presence.

Purpose of the Study:

  • To computationally investigate the interactions between heavy pnictogens and cyclohexane.
  • To compare these interactions with those involving benzene to reassess current understanding.
  • To analyze the energetic components and their interplay in these systems.

Main Methods:

  • Utilized state-of-the-art computational methods for thorough energetic analysis.
  • Compared interaction models of heavy pnictogens with cyclohexane versus benzene.

Main Results:

  • The study challenges the established concept that π-arenes are essential for strong heavy pnictogen interactions.
  • Energetic component analysis revealed intricate interplay influencing overall system stability.
  • Pnictogen compounds significantly impacted cyclohexane's conformational equilibrium, altering the stability of chair and boat-twist conformers.

Conclusions:

  • The role of π-arenes in heavy pnictogen interactions may need revision.
  • Heavy pnictogen-cyclohexane interactions offer insights into noncovalent bonding.
  • Potential application in using tunable dispersion energy donors to stabilize specific molecular conformations.