The conformational analysis of small, flexible molcules using NMR of liquid crystalline solutions
The conformational analysis of small, flexible molcules using NMR of liquid crystalline solutions
In this thesis a procedure for the conformational analysis of small flexible molecules by modelling experimental data is developed. The dipolar couplings between the nuclear spins in the small molecules, obtained using NMR of the molecules dissolved in liquid crystalline solution, provide the experimental data which is subsequently modelled using the Additive Potential (AP) Model to give the probability distribution over the molecular flexibility. The way in which the AP model is applied has been investigated along with the way in which the molecular flexibility is described. The use of the Rotational Isomeric State (RIS) Model has been compared with the use of a continuous potential model for the description of the rotations around certain bonds in each molecule analysed.
The molecules which have been used in the development are phenyl acetate, a single rotor example, benzene-1,2-diacetate and ortho-dimethoxybenzene, which are double rotor examples, and 1,2,3-trimethoxybenzene, which has three rotors on the benzene ring.
University of Southampton
1996
Foord, Elizabeth Kate
(1996)
The conformational analysis of small, flexible molcules using NMR of liquid crystalline solutions.
University of Southampton, Doctoral Thesis.
Record type:
Thesis
(Doctoral)
Abstract
In this thesis a procedure for the conformational analysis of small flexible molecules by modelling experimental data is developed. The dipolar couplings between the nuclear spins in the small molecules, obtained using NMR of the molecules dissolved in liquid crystalline solution, provide the experimental data which is subsequently modelled using the Additive Potential (AP) Model to give the probability distribution over the molecular flexibility. The way in which the AP model is applied has been investigated along with the way in which the molecular flexibility is described. The use of the Rotational Isomeric State (RIS) Model has been compared with the use of a continuous potential model for the description of the rotations around certain bonds in each molecule analysed.
The molecules which have been used in the development are phenyl acetate, a single rotor example, benzene-1,2-diacetate and ortho-dimethoxybenzene, which are double rotor examples, and 1,2,3-trimethoxybenzene, which has three rotors on the benzene ring.
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Published date: 1996
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Local EPrints ID: 459823
URI: http://eprints.soton.ac.uk/id/eprint/459823
PURE UUID: e052bf39-4fea-4a50-b673-373290ffad5e
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Date deposited: 04 Jul 2022 17:19
Last modified: 04 Jul 2022 17:19
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Author:
Elizabeth Kate Foord
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