Fully Polarizable QM/MM Calculations: An Application to the Nonbonded Iodine-Oxygen Interaction in Dimethyl-2-Iodobenzoylphosphonate

Stuart R. Gooding, Peter J. Winn, Richard I. Maurer, Gyorgy G. Ferenczy, John R. Miller, Jayne E. Harris, D. Vaughan Griffiths, Christopher A. Reynolds

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The compound dimethyl‐2‐iodobenzoylphosphonate is unusual in that it forms well‐ordered crystals that clearly show short iodine‐oxygen interactions in which both the iodine and the oxygen are in their normal oxidation states. These interactions were studied using a new hybrid quantum mechanical–molecular mechanical approach that employs a polarizable molecular mechanics component. The electric field at the molecular mechanics atoms was calculated from a distributed multipole expansion of the wave function; this induced dipoles on the molecular mechanics atoms. The electrostatic potential in a spherical shell around the induced dipoles was reproduced through induced charges on the atomic center and those bonded to it using an analytical (rather than numerical) procedure. The new atomic charges (induced charges plus permanent charges) were then able to interact with the quantum mechanical entity and polarize the wave function. The procedure was iterated to convergence. The calculations show that the iodine atom becomes more positive in the crystal environment (modeled by a chain of three molecules of dimethyl‐2‐iodobenzoylphosphonate). Thus, while the cooperative effects of the crystal environment may not be the only feature stabilizing this unusual interaction, they do play a significant role in reducing the otherwise unfavourable iodine–oxygen monopole–monopole interaction.
Original languageEnglish
Pages (from-to)478-482
Number of pages5
JournalJournal of Computational Chemistry
Volume21
Issue number6
DOIs
Publication statusPublished - 30 Apr 2000
Externally publishedYes

Keywords

  • polarization
  • hybrid
  • quantum mechanics
  • molecular mechanics
  • iodine–oxygen interactions

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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