Obtaining the structure and bond rotational potential of a substituted ethane by NMR spectroscopy of solutions in nematic liquid-crystalline solvents
Obtaining the structure and bond rotational potential of a substituted ethane by NMR spectroscopy of solutions in nematic liquid-crystalline solvents
Partially averaged dipolar couplings (also referred to as residual dipolar couplings) Dij can be obtained from the analysis of the NMR spectra of molecules dissolved in liquid-crystalline solvents. Their values for a nonrigid molecule depend upon the bond lengths and angles, the rotational potentials, and the orientational order of the molecules. The molecule studied, 1-chloro-2-bromoethane, is one of the simplest example of a substituted alkane in which the rotational potential has three minimum-energy positions, trans and gauche±conformations, and the present investigation explores the problems inherent in deriving the form of the potential and the molecular geometry from the set of partially averaged couplings between the protons, and between protons and 13C nuclei. The geometrical parameters and the rotational potential obtained are compared with the results from a density-functional theory method.
nuclear-magnetic-resonance, molecules, spectra, phases, parameters, biphenyl, motion
194907-1
Celebre, G.
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De Luca, G.
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Emsley, J.W.
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Longeri, M.
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Merlet, D.
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Pileio, G.
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Suryaprakash, N.
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15 November 2005
Celebre, G.
75851a36-1291-4c3c-bea7-b1442d0016b0
De Luca, G.
b190a7b3-3729-4118-b4c7-3a04da54f2b8
Emsley, J.W.
9d219d5e-28c0-4a8c-bf3d-1f78cd707c17
Longeri, M.
39ff086e-7606-4a08-9296-1528644fdef5
Merlet, D.
54f566b9-f85e-4dce-94c4-045c19b294d3
Pileio, G.
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Suryaprakash, N.
1f620178-e9fb-4a40-b87e-f34f07f9ba7f
Celebre, G., De Luca, G., Emsley, J.W., Longeri, M., Merlet, D., Pileio, G. and Suryaprakash, N.
(2005)
Obtaining the structure and bond rotational potential of a substituted ethane by NMR spectroscopy of solutions in nematic liquid-crystalline solvents.
Journal of Chemical Physics, 123 (19), .
(doi:10.1063/1.2121628).
Abstract
Partially averaged dipolar couplings (also referred to as residual dipolar couplings) Dij can be obtained from the analysis of the NMR spectra of molecules dissolved in liquid-crystalline solvents. Their values for a nonrigid molecule depend upon the bond lengths and angles, the rotational potentials, and the orientational order of the molecules. The molecule studied, 1-chloro-2-bromoethane, is one of the simplest example of a substituted alkane in which the rotational potential has three minimum-energy positions, trans and gauche±conformations, and the present investigation explores the problems inherent in deriving the form of the potential and the molecular geometry from the set of partially averaged couplings between the protons, and between protons and 13C nuclei. The geometrical parameters and the rotational potential obtained are compared with the results from a density-functional theory method.
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Published date: 15 November 2005
Additional Information:
Article number 194907
Keywords:
nuclear-magnetic-resonance, molecules, spectra, phases, parameters, biphenyl, motion
Organisations:
Chemistry
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Local EPrints ID: 20756
URI: http://eprints.soton.ac.uk/id/eprint/20756
ISSN: 0021-9606
PURE UUID: 02231d0a-4295-45ac-9cb3-845cf86c3c58
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Date deposited: 02 Mar 2006
Last modified: 16 Mar 2024 03:47
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Author:
G. Celebre
Author:
G. De Luca
Author:
J.W. Emsley
Author:
M. Longeri
Author:
D. Merlet
Author:
N. Suryaprakash
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