Role of short-range electrostatics in torsional potentials

Michael G. Darley, Paul L A Popelier

    Research output: Contribution to journalArticlepeer-review


    A force field needs to decide if it should contain a torsional potential or not. A helpful guide to this decision should come from a quantum mechanical energy partitioning. Here we analyze the energy profiles of eight simple molecules (ethane, hydrogen peroxide, hydrazine, methanol, acetaldehyde, formamide, acetamide and N-methylacetamide) subject to rotation around a torsion angle. Coulomb interaction energies between all atom pairs in a molecule are monitored during the rotation. Atoms are defined as finite electron density fragments by quantum chemical topology, a method that enables well-defined short-range interactions (1-2, 1-3 and 1-4). Energy profiles of Coulomb interaction energies mostly counteract the ab initio energy profiles. This and future work strives to settle ambiguities in current force field design. © 2008 American Chemical Society.
    Original languageEnglish
    Pages (from-to)12954-12965
    Number of pages11
    JournalJournal of Physical Chemistry A
    Issue number50
    Publication statusPublished - 18 Dec 2008


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