Root-mean-square dipole moment and neutron scattering function of 18-crown-6 in cyclohexane: comparison of three potential models

F.T.H. Leuwerink, Willem J. Briels

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Abstract

Molecular dynamics simulations have been performed in order to study the effect of a new charge density distribution for 18-crown-6, recently described in the literature [J. Mol. Struct. (THEOCHEM) 1994, 305, 2491, on different properties of the crown ether. Comparisons are made with results discussed in a previous paper where other potential models were employed. Remarkable shifts in the spectrum of conformations are observed, and for the first time an average dipole moment is calculated that is in good agreement with experiment. We have calculated neutron scattering cross sections and X-ray intensities for two potential models. Of these, only the neutron scattering cross section turned out to be sensitive to the differences in the structures resulting from these potentials.
Original languageUndefined
Pages (from-to)16549-16557
Number of pages9
JournalJournal of physical chemistry
Volume1995
Issue number99
DOIs
Publication statusPublished - 1995

Keywords

  • METIS-106312
  • IR-60873

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