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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? The 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*.

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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: https://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: 06 Jun 2018 12:41

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