The University of Southampton
University of Southampton Institutional Repository

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
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
0021-9606
194907-1
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.
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. The Journal of Chemical Physics, 123 (19), 194907-1. (doi:10.1063/1.2121628).

Record type: Article

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.

Text
20756.pdf - Version of Record
Download (180kB)

More information

Published date: 15 November 2005
Additional Information: Article number 194907
Keywords: nuclear-magnetic-resonance, molecules, spectra, phases, parameters, biphenyl, motion
Organisations: Chemistry

Identifiers

Local EPrints ID: 20756
URI: http://eprints.soton.ac.uk/id/eprint/20756
ISSN: 0021-9606
PURE UUID: 02231d0a-4295-45ac-9cb3-845cf86c3c58
ORCID for G. Pileio: ORCID iD orcid.org/0000-0001-9223-3896

Catalogue record

Date deposited: 02 Mar 2006
Last modified: 20 Jul 2019 00:55

Export record

Altmetrics

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×