Tetraethyl stannane: structure, conformations, and orientational order when dissolved in a nematic liquid crystalline solvent
Tetraethyl stannane: structure, conformations, and orientational order when dissolved in a nematic liquid crystalline solvent
Quantum chemical calculations are used to investigate the structure and the distribution of conformers of tetraethyl stannane, and these are compared with those of tetraethyl methane. The calculations predict that the most abundant conformers in tetraethyl stannane are those with symmetry C-1, in contrast to tetraethyl methane, in which the D-2d and S-4 conformers are dominant. The structural and conformational information on tetraethyl stannane are then used, together with the additive potential model, to explain the finite quadrupolar splittings observed in the deuterium NMR spectrum of tetraethyl stannane dissolved in a nematic liquid crystalline solvent. This analysis emphasizes that to understand the orientational order of a flexible molecule in a liquid crystalline phase it is essential to consider the symmetry of individual conformers rather than that of an average structure.
quadrupole coupling-constants, molecules, phase
3726-3731
Emsley, J.W.
9d219d5e-28c0-4a8c-bf3d-1f78cd707c17
2006
Emsley, J.W.
9d219d5e-28c0-4a8c-bf3d-1f78cd707c17
Emsley, J.W.
(2006)
Tetraethyl stannane: structure, conformations, and orientational order when dissolved in a nematic liquid crystalline solvent.
Physical Chemistry Chemical Physics, 8 (32), .
(doi:10.1039/b607062k).
Abstract
Quantum chemical calculations are used to investigate the structure and the distribution of conformers of tetraethyl stannane, and these are compared with those of tetraethyl methane. The calculations predict that the most abundant conformers in tetraethyl stannane are those with symmetry C-1, in contrast to tetraethyl methane, in which the D-2d and S-4 conformers are dominant. The structural and conformational information on tetraethyl stannane are then used, together with the additive potential model, to explain the finite quadrupolar splittings observed in the deuterium NMR spectrum of tetraethyl stannane dissolved in a nematic liquid crystalline solvent. This analysis emphasizes that to understand the orientational order of a flexible molecule in a liquid crystalline phase it is essential to consider the symmetry of individual conformers rather than that of an average structure.
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Published date: 2006
Keywords:
quadrupole coupling-constants, molecules, phase
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Local EPrints ID: 44430
URI: http://eprints.soton.ac.uk/id/eprint/44430
ISSN: 1463-9076
PURE UUID: 0a5c4033-97ee-4a81-b5f6-95a5db9bc76c
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Date deposited: 02 Mar 2007
Last modified: 15 Mar 2024 09:04
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Author:
J.W. Emsley
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