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Determination of molecular structure by NMR using low order orientation in bicelles

Vivekanandan, S and Joy, Anu and Suryaprakash, N (2004) Determination of molecular structure by NMR using low order orientation in bicelles. In: Journal of Molecular Structure, 694 (1-3). pp. 241-247.

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NMR spectra of molecules oriented in liquid crystalline phase provide information on the structure and orientation of the molecules. Thermotropic liquid crystals used for such a purpose as orienting media result in the spectra of spins that are generally strongly coupled unless heteronuclei are involved. The analyses of such spectra are carried out by diagonalising the Hamiltonian numerically, adopting least square techniques. Phospholipid bicelles on the other hand are weak orienting systems which provides well-resolved proton and carbon spectra of spins that are, in general, weakly coupled. A spin system which is of the type AA'BB'C in thermotropic liquid crystal behaves AA'MM'X type in bicelles. Though the resultant spectrum is not always first order, nevertheless, the estimate of the proton–proton proton–carbon dipolar couplings and the chemical shifts can be made from the spectrum directly. The use of such a media as an alternative thermotropic liquid crystalline phase for the determination of the structure of small molecules is demonstrated in this paper. The molecule pyridine is chosen for such a purpose. The structure of pyridine, including $^{13}C$ spins, in both bicelle and thermotropic nematic phase been determined.

Item Type: Journal Article
Additional Information: The copyright belongs to Elsevier.
Keywords: Bicelle; NMR;Oriented molecules;Spectral analyses;Structure;Nematic phase;Pyridine
Department/Centre: Division of Chemical Sciences > Sophisticated Instruments Facility (Continued as NMR Research Centre)
Depositing User: Anka Setty
Date Deposited: 10 May 2006
Last Modified: 19 Sep 2010 04:26
URI: http://eprints.iisc.ac.in/id/eprint/6659

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