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Local Structure and Orientational Ordering in Liquid Bromoform

preprint
submitted on 13.02.2019 and posted on 13.02.2019 by Jacob J. Shephard, John S. O. Evans, Christoph Salzmann

The neutron diffraction data of liquid bromoform (CHBr3) at 25°C was analysed using the Empirical Potential Structure Refinement technique in combination with H/D isotopic substitution. Compared to liquid chloroform (CHCl3), CHBr3 displays more spatially defined intermolecular contacts. A preference for polar stacking with collinear alignment of dipole moments is observed for the most closely approaching CHBr3 molecules, although to a lesser extent than in chloroform. Consistent with this and in line with dielectric spectroscopy, the Kirkwood correlation factor from the structural model of CHBr3 is smaller than that of CHCl3. The net antiparallel alignment of dipole moments in CHBr3, as suggested by dielectric spectroscopy, must be due to weak but persistent long-range orientation correlations in CHBr3, which counteract the local polar stacking.

Funding

Royal Society University Research Fellowship

EPSRC DTA studentship

History

Email Address of Submitting Author

c.salzmann@ucl.ac.uk

Institution

University College London

Country

UK

ORCID For Submitting Author

0000-0002-0714-7342

Declaration of Conflict of Interest

no conflict of interest

Version Notes

first version

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in Molecular Physics

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