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An orbital-overlap complement to σ-hole electrostatic potentials.

Arshad Mehmood1, Benjamin G Janesko2

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A new orbital overlap distance metric reveals the compact/diffuse nature of sigma-holes, improving predictions of noncovalent interaction strengths. This method enhances understanding of halogen bonds beyond electrostatic potential alone.

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Area of Science:

  • Computational chemistry
  • Chemical physics
  • Molecular interactions

Background:

  • A sigma-hole is an electron-deficient region on an atom involved in a covalent bond.
  • Sigma-holes mediate directional noncovalent interactions, including halogen bonds.
  • Electrostatic potential (ESP) of sigma-holes correlates with, but doesn't fully predict, interaction energies.

Purpose of the Study:

  • To investigate factors beyond ESP that influence sigma-hole bond strength.
  • To introduce a new metric, orbital overlap distance, for characterizing sigma-holes.
  • To improve the predictive power for halogen bond strengths.

Main Methods:

  • Calculation of electrostatic potential (ESP) for isolated molecules.
  • Development and application of an orbital overlap distance metric.
  • Correlation analysis between overlap distance, ESP, and experimentally determined halogen bond strengths.

Main Results:

  • Orbital overlap distance quantifies the compact/diffuse nature of sigma-holes.
  • Diffuse sigma-holes, indicated by larger overlap distances, are more polarizable.
  • A linear model combining overlap distance and ESP accurately predicts halogen bond strengths for CH3X and CF3X systems.

Conclusions:

  • Orbital overlap distance is a crucial, complementary descriptor for sigma-holes alongside ESP.
  • This new metric enhances the understanding and prediction of noncovalent interactions.
  • The approach offers improved visualization and interpretation of sigma-hole properties.