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An investigation of the structure and bond rotational potential of some fluorinated ethanes by NMR spectroscopy of solutions in nematic liquid crystalline solvents

Emsley, J.W., Longeri, M., Merlet, D., Pileio, G. and Suryaprakash, N. (2006) An investigation of the structure and bond rotational potential of some fluorinated ethanes by NMR spectroscopy of solutions in nematic liquid crystalline solvents Journal of Magnetic Resonance, 180, (2), pp. 245-255. (doi:10.1016/j.jmr.2006.03.001).

Record type: Article

Abstract

NMR spectra of 1,2-dibromo-1,1-difluoroethane and 1-bromo-2-iodo-tetrafluoroethane dissolved in nematic liquid crystalline solvents have been analysed to yield the magnitudes and signs of the scalar couplings, J(ij), and total anisotropic couplings, T-ij, between all the H-1, F-19, and C-13 nuclei, except for those between two C-13 nuclei. The values obtained for Tij in principle contain a contribution from J(ij)(aniso), the component along the static applied magnetic field of the anisotropic part of the electron-mediated spin-spin coupling. Neglecting this contribution allows partially averaged dipolar couplings, D-ij, to be extracted from the T-ij, and these were used to determine the structure, orientational order, and the conformational distribution generated by rotation about the C-C bond. The values obtained are compared with the results of calculations by ab initio and density functional methods. The differences found are no greater than those obtained for similar compounds which do not contain fluorine, so that there is no definitive evidence for significant contributions from J(CF)(aniso) or J(FF)(aniso) in the two compounds studied.

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Published date: 2006
Keywords: liquid crystalline, conformation, alkanes, anisotropic spin-spin coupling spin coupling tensors, constants, spectra, molecules

Identifiers

Local EPrints ID: 44431
URI: http://eprints.soton.ac.uk/id/eprint/44431
PURE UUID: 0b0d99a5-43de-401a-a384-b08648d2ce17
ORCID for G. Pileio: ORCID iD orcid.org/0000-0001-9223-3896

Catalogue record

Date deposited: 01 Mar 2007
Last modified: 17 Jul 2017 15:14

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Contributors

Author: J.W. Emsley
Author: M. Longeri
Author: D. Merlet
Author: G. Pileio ORCID iD
Author: N. Suryaprakash

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