The University of Southampton
University of Southampton Institutional Repository

Is styrene planar in liquid phases?

Is styrene planar in liquid phases?
Is styrene planar in liquid phases?
The proton NMR spectra of two C-13-labeled isotopomers of styrene dissolved in two liquid crystalline solvents have been obtained and analyzed to yield four sets each of 24 dipolar couplings. These couplings were then used to investigate the structure of the ring and the ene fragments of the molecule, and the position of the maximum, phi(0), in the ring-ene bond rotational probability distribution. To do this, the effect on the dipolar couplings of small-amplitude vibrational motion was taken into account using vibrational wave functions calculated by molecular orbital and density functional methods. It is concluded that the NMR data are consistent with the ring fragment, averaged over the ring-ene rotation, planar, while the ene fragment is not. The value of phi(0) is found to be 18.0degrees+/-0.2degrees for the two solutions, compared with a value of 27degrees calculated by the molecular method MP2/6-31G*.
nuclear-magnetic-resonance, high-resolution nmr, molecular-structures, microwave-spectrum, oriented molecules, order parameters, multiple-quantum, spectroscopy, crystals, rotation
0021-9606
7075-7084
Celebre, Giorgio
bffb0a16-65d1-44a2-93b4-c6f65d59d834
De Luca, Giuseppina
8152f554-4aa6-42bf-af23-c0d74db9f69e
Longeri, Marcello
3b1f11d6-2c93-4221-898b-b85385f0b0ed
Pileio, Giuseppi
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Emsley, James W.
9d219d5e-28c0-4a8c-bf3d-1f78cd707c17
Celebre, Giorgio
bffb0a16-65d1-44a2-93b4-c6f65d59d834
De Luca, Giuseppina
8152f554-4aa6-42bf-af23-c0d74db9f69e
Longeri, Marcello
3b1f11d6-2c93-4221-898b-b85385f0b0ed
Pileio, Giuseppi
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Emsley, James W.
9d219d5e-28c0-4a8c-bf3d-1f78cd707c17

Celebre, Giorgio, De Luca, Giuseppina, Longeri, Marcello, Pileio, Giuseppi and Emsley, James W. (2004) Is styrene planar in liquid phases? Journal of Chemical Physics, 120 (15), 7075-7084. (doi:10.1063/1.1668636#).

Record type: Article

Abstract

The proton NMR spectra of two C-13-labeled isotopomers of styrene dissolved in two liquid crystalline solvents have been obtained and analyzed to yield four sets each of 24 dipolar couplings. These couplings were then used to investigate the structure of the ring and the ene fragments of the molecule, and the position of the maximum, phi(0), in the ring-ene bond rotational probability distribution. To do this, the effect on the dipolar couplings of small-amplitude vibrational motion was taken into account using vibrational wave functions calculated by molecular orbital and density functional methods. It is concluded that the NMR data are consistent with the ring fragment, averaged over the ring-ene rotation, planar, while the ene fragment is not. The value of phi(0) is found to be 18.0degrees+/-0.2degrees for the two solutions, compared with a value of 27degrees calculated by the molecular method MP2/6-31G*.

Text
20164.pdf - Version of Record
Download (127kB)

More information

Published date: 15 April 2004
Keywords: nuclear-magnetic-resonance, high-resolution nmr, molecular-structures, microwave-spectrum, oriented molecules, order parameters, multiple-quantum, spectroscopy, crystals, rotation
Organisations: Chemistry

Identifiers

Local EPrints ID: 20164
URI: http://eprints.soton.ac.uk/id/eprint/20164
ISSN: 0021-9606
PURE UUID: b3dc7605-bd01-4f75-90d0-b0ebd631ca5d
ORCID for Giuseppi Pileio: ORCID iD orcid.org/0000-0001-9223-3896

Catalogue record

Date deposited: 22 Feb 2006
Last modified: 16 Mar 2024 03:47

Export record

Altmetrics

Contributors

Author: Giorgio Celebre
Author: Giuseppina De Luca
Author: Marcello Longeri
Author: Giuseppi Pileio ORCID iD
Author: James W. Emsley

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.

×