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Calculated versus "experimental" force fields.: The influence in the structure determination of benzene by NMR spectroscopy in liquid crystal solvents

Calculated versus "experimental" force fields.: The influence in the structure determination of benzene by NMR spectroscopy in liquid crystal solvents
Calculated versus "experimental" force fields.: The influence in the structure determination of benzene by NMR spectroscopy in liquid crystal solvents

Very accurate bond distances can be derived from dipolar couplings, Dij, obtained by analysis of the NMR spectra of samples dissolved in anisotropic solvents (LXNMR). To do this, however, the couplings must be corrected for the averaging produced by vibrational motion. The vibrational corrections require a knowledge of the force field, which may be obtained by fitting experimental vibrational frequencies or, much more easily, from quantum-mechanical computations. In the present study, the reliability of the methods used to calculate the force field and the effects on the accuracy of the vibrational corrections to the Dij is tested on benzene for which a very accurate structural study is available.

C satellite spectra, Liquid crystals, NMR, Vibrational corrections
1542-1406
289-299
Celebre, Giorgio
bffb0a16-65d1-44a2-93b4-c6f65d59d834
De Luca, Giuseppina
8152f554-4aa6-42bf-af23-c0d74db9f69e
Longeri, Marcello
3b1f11d6-2c93-4221-898b-b85385f0b0ed
Pileio, Giuseppe
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Celebre, Giorgio
bffb0a16-65d1-44a2-93b4-c6f65d59d834
De Luca, Giuseppina
8152f554-4aa6-42bf-af23-c0d74db9f69e
Longeri, Marcello
3b1f11d6-2c93-4221-898b-b85385f0b0ed
Pileio, Giuseppe
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8

Celebre, Giorgio, De Luca, Giuseppina, Longeri, Marcello and Pileio, Giuseppe (2007) Calculated versus "experimental" force fields.: The influence in the structure determination of benzene by NMR spectroscopy in liquid crystal solvents. Molecular Crystals and Liquid Crystals, 465 (1), 289-299. (doi:10.1080/15421400701206147).

Record type: Article

Abstract

Very accurate bond distances can be derived from dipolar couplings, Dij, obtained by analysis of the NMR spectra of samples dissolved in anisotropic solvents (LXNMR). To do this, however, the couplings must be corrected for the averaging produced by vibrational motion. The vibrational corrections require a knowledge of the force field, which may be obtained by fitting experimental vibrational frequencies or, much more easily, from quantum-mechanical computations. In the present study, the reliability of the methods used to calculate the force field and the effects on the accuracy of the vibrational corrections to the Dij is tested on benzene for which a very accurate structural study is available.

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More information

Published date: April 2007
Keywords: C satellite spectra, Liquid crystals, NMR, Vibrational corrections

Identifiers

Local EPrints ID: 414791
URI: https://eprints.soton.ac.uk/id/eprint/414791
ISSN: 1542-1406
PURE UUID: 3a44ba2b-38d9-43b9-add5-91ae8d199264
ORCID for Giuseppe Pileio: ORCID iD orcid.org/0000-0001-9223-3896

Catalogue record

Date deposited: 11 Oct 2017 16:31
Last modified: 20 Jul 2019 00:55

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