Root-Mean-Square Dipole Moment and Neutron Scattering Function of 18-Crown-6 in Cyclohexane: Comparison of Three Potential Models

Leuwerink, F.T.H. and Briels, W.J. (1995) Root-Mean-Square Dipole Moment and Neutron Scattering Function of 18-Crown-6 in Cyclohexane: Comparison of Three Potential Models. Journal of Physical Chemistry, 99 (45). pp. 16549-16557. ISSN 0022-3654

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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.
Item Type:	Article
Copyright:	© 1995 American Chemical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Biophysics (CBP)
Link to this item:	http://purl.utwente.nl/publications/60873
Official URL:	http://dx.doi.org/10.1021/j100045a011
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