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Electrostatics for probing lone pairs and their interactions.

Padinjare Veetil Bijina1, Cherumuttathu H Suresh1, Shridhar R Gadre2

  • 1Chemical Sciences and Technology Division and Academy of Scientific & Innovative Research (AcSIR), CSIR-National Institute for Interdisciplinary Science and Technology, Trivandrum, 695019, India.

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Summary

Molecular electrostatic potential minimum (Vmin) and Hessian matrix features effectively characterize lone pairs. These electrostatic properties correlate with molecular interactions and predict chemical reactivity.

Keywords:
chemical reactivitycritical pointslone pairsmolecular electrostatic potential

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Lone pairs are crucial for molecular interactions and reactivity.
  • Traditional methods for lone pair characterization can be complex.
  • Novel criteria based on molecular electrostatic potential (Vmin) have been proposed.

Purpose of the Study:

  • To examine the electrostatic characterization of lone pairs using Vmin and Hessian matrix features.
  • To investigate the correlation between Vmin, Hessian eigenvalues (λmax), and lone pair charge density.
  • To explore the relationship between Vmin topographical features and molecular interactive behavior with electrophiles.

Main Methods:

  • Employed MP4/6-311++G(d,p)//MP2/6-311++G(d,p) theoretical calculations on small molecules.
  • Analyzed the molecular electrostatic potential minimum (Vmin) and topographical features.
  • Calculated eigenvalues and eigenvectors of the Hessian matrix at Vmin.

Main Results:

  • The eigenvector of the Hessian matrix at Vmin is directed towards the lone pair-bearing atom.
  • A strong linear correlation was found between λmax and Vmin, indicating charge density.
  • Vmin topographical features provided insights into interactions with HF, CO2, and Li+, correlating well with interaction energy (Eint).

Conclusions:

  • Electrostatic properties, specifically Vmin and Hessian features, can effectively probe and characterize lone pairs in molecules.
  • These electrostatic criteria offer a simplified interpretation of molecular chemical reactivity.
  • The directional nature of electrostatic interactions is strongly linked to lone pair localization.