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Bromoform_ChemRxiv.pdf (1.06 MB)

Local Structure and Orientational Ordering in Liquid Bromoform

submitted on 13.02.2019, 09:24 and posted on 13.02.2019, 17:04 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.


Royal Society University Research Fellowship

EPSRC DTA studentship


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University College London



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest

Version Notes

first version


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in Molecular Physics