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Conformational analysis of 2,2 '-bithiophene: A H-1 liquid crystal NMR study using the C-13 satellite spectra

Conformational analysis of 2,2 '-bithiophene: A H-1 liquid crystal NMR study using the C-13 satellite spectra
Conformational analysis of 2,2 '-bithiophene: A H-1 liquid crystal NMR study using the C-13 satellite spectra
We have obtained a very large data set of spectral parameters from the analysis of 1H NMR and 13C satellite spectra of 2,2‘-bithiophene dissolved in anisotropic, partially orienting mesophases. In particular, this parameter set includes 33 dipolar couplings, which are directly related to the interatomic distances, the dihedral angle φ between the two thiophenic rings, and the anisotropic solute−solvent interaction potential. This allows an exhaustive investigation of the conformational equilibrium of 2,2‘-bithiophene in a liquidlike phase. Comparison with the predictions of high-level theoretical calculations for the isolated molecule provides evidence of a strong flattening as well as the sharpening effect of the medium on the conformer population. The approximations needed to apply vibrational corrections to flexible molecules are discussed in detail and some general conclusions concerning their effect on structure and conformational equilibria are proposed.
1089-5639
9953-9963
Concistre, M
8574cc9a-726e-49b7-b136-fe6bb043b424
De Lorenzo, L
423fb050-cd1f-4174-aa5b-5f9f7445e721
De Luca, G
b190a7b3-3729-4118-b4c7-3a04da54f2b8
Longeri, M
39ff086e-7606-4a08-9296-1528644fdef5
Pileio, G
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Raos, G
13d59cc1-061f-401c-9dc8-241b7d0299e2
Concistre, M
8574cc9a-726e-49b7-b136-fe6bb043b424
De Lorenzo, L
423fb050-cd1f-4174-aa5b-5f9f7445e721
De Luca, G
b190a7b3-3729-4118-b4c7-3a04da54f2b8
Longeri, M
39ff086e-7606-4a08-9296-1528644fdef5
Pileio, G
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Raos, G
13d59cc1-061f-401c-9dc8-241b7d0299e2

Concistre, M, De Lorenzo, L, De Luca, G, Longeri, M, Pileio, G and Raos, G (2005) Conformational analysis of 2,2 '-bithiophene: A H-1 liquid crystal NMR study using the C-13 satellite spectra. Journal of Physical Chemistry A, 109 (44), 9953-9963. (doi:10.1021/jp054003f).

Record type: Article

Abstract

We have obtained a very large data set of spectral parameters from the analysis of 1H NMR and 13C satellite spectra of 2,2‘-bithiophene dissolved in anisotropic, partially orienting mesophases. In particular, this parameter set includes 33 dipolar couplings, which are directly related to the interatomic distances, the dihedral angle φ between the two thiophenic rings, and the anisotropic solute−solvent interaction potential. This allows an exhaustive investigation of the conformational equilibrium of 2,2‘-bithiophene in a liquidlike phase. Comparison with the predictions of high-level theoretical calculations for the isolated molecule provides evidence of a strong flattening as well as the sharpening effect of the medium on the conformer population. The approximations needed to apply vibrational corrections to flexible molecules are discussed in detail and some general conclusions concerning their effect on structure and conformational equilibria are proposed.

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Published date: 10 November 2005

Identifiers

Local EPrints ID: 414797
URI: https://eprints.soton.ac.uk/id/eprint/414797
ISSN: 1089-5639
PURE UUID: 55e82c23-89c4-41d5-96c7-0320d7434a27
ORCID for G Pileio: ORCID iD orcid.org/0000-0001-9223-3896

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

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