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Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

preprint
submitted on 08.09.2017 and posted on 11.09.2017 by Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

The exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields…..(see full abstract). Finally, XDM-derived dispersion coefficients were used to parameterize molecular-mechanical force fields for five liquids – benzene, toluene, cyclohexane, n-pentane, and n-hexane – which resulted in improved accuracy in the computed enthalpies of vaporization despite only having to evaluate a much smaller section of the parameter space.

Funding

NSERC of Canada

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

crowley@mun.ca

Email Address(es) for Other Author(s)

erin.johnson@dal.ca

Institution

Memorial University of Newfoundland

Country

Canada

ORCID For Submitting Author

0000-0002-0205-952X

Declaration of Conflict of Interest

None

Licence

Exports