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Spatial Separation of Molecular Conformers and Clusters
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Published on: January 9, 2014

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.

Jean-François Truchon1, Anthony Nicholl's, J Andrew Grant

  • 1Département de chimie, Université de Montréal, C.P. 6128 Succursale centre-ville, Montréal, Québec, Canada H3C 3J7.

Journal of Computational Chemistry
|July 15, 2009
PubMed
Summary
This summary is machine-generated.

The electronic polarization from internal continuum (EPIC) approach accurately models molecular polarizability and intermolecular interactions. This method, using a new DRESP charge fitting procedure, shows high accuracy for diverse molecules and interactions like cation-pi systems and hydrogen bonds.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Quantum chemistry

Background:

  • Intramolecular continuum dielectric models accurately predict vacuum-phase molecular polarizability.
  • Electronic polarization can be modeled using dielectric constants and atomic radii.

Purpose of the Study:

  • Extend the electronic polarization from internal continuum (EPIC) approach to intermolecular interactions.
  • Develop a new charge fitting procedure (DRESP) for EPIC.
  • Evaluate EPIC's accuracy in modeling polarization and induction energies for various molecular systems.

Main Methods:

  • Derived a dielectric-adapted least-square-fit procedure (DRESP) for atomic partial charges based on ab initio quantum mechanical (QM) electrostatic potential (ESP).
  • Adapted existing charge models for use with the EPIC approach.
  • Tested EPIC on 37 diverse molecules, including aromatics and alkanes, assessing its ability to reproduce local polarization.
  • Applied EPIC to cation-pi binding systems and the 4-pyridone dimer.

Main Results:

  • Achieved a 1% induced ESP relative root mean square deviation compared to ab initio calculations for 37 molecules.
  • Demonstrated EPIC's ability to accurately model induction energy in cation-pi systems.
  • Showed that EPIC well reproduces the electrostatic component of the H-bonded 4-pyridone dimer without parameter adjustment.
  • Illustrated the advantage of EPIC's continuum model over atom-centered polarizable potentials.

Conclusions:

  • The EPIC approach, enhanced with the DRESP fitting procedure, accurately models both intramolecular and intermolecular electronic polarization.
  • EPIC provides a robust and accurate method for calculating induction energies in various chemical systems.
  • The model shows promise for accurately describing complex, polarized interactions like hydrogen bonds without system-specific parameterization.