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Extracting covalent and ionic structures from usual delocalized wave functions: the electron-expansion methodology.

P Papanikolaou1, P Karafiloglou

  • 1Department of General and Inorganic Chemistry, Faculty of Chemistry, POB 135, Aristotle University of Thessaloniki, 54124, Thessaloniki, Greece.

The Journal of Physical Chemistry. A
|August 30, 2008
PubMed
Summary

This study introduces a new method to calculate covalent and ionic bond characteristics from electron wave functions. It reveals the importance of three-electron populations for bond localization, particularly in Charge-Shift bonds.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Chemical bonds are typically described using delocalized wave functions.
  • Understanding the local covalent and ionic character of bonds is crucial for predicting molecular properties.
  • Existing methods may not fully capture the nuances of electron distribution in different bond types.

Purpose of the Study:

  • To develop a method for calculating local covalent and ionic bond weights from standard delocalized wave functions.
  • To investigate the role of electronic populations, including three-electron populations, in determining bond localization and character.
  • To analyze the specific behavior of Charge-Shift bonds and their covalent-ionic interactions.

Main Methods:

  • Utilizing the electron-expansion methodology to expand hole conditions in terms of electrons.
  • Deriving relations applicable to both Hartree-Fock (HF) and correlated levels of theory.
  • Expressing covalency/ionicity and bond localization using electronic populations.

Main Results:

  • Developed programmable expansions for calculating local covalent and ionic bond weights.
  • Established that three-electron populations are key to bond localization.
  • Demonstrated that for two-electron/two-center (2e/2c) bonds, including Charge-Shift bonds, three-electron populations are not critical for covalency/ionicity.
  • Applied the method to butadiene, hexatriene, and pyrrole using natural atomic orbitals (NAOs) and pre-NAOs.

Conclusions:

  • The electron-expansion methodology provides a robust framework for analyzing chemical bond character.
  • The study offers new insights into the electronic basis of covalent and ionic bonding, with implications for understanding molecular structure and reactivity.
  • The findings are applicable to various molecules and computational levels, enhancing the general utility of the approach.