Molecular Ordering and Structure of Quasi-spherical Solutes by Liquid Crystal NMR and Monte Carlo Simulations:  The Case of Norbornadiene

Norbornadiene (a C 2 v symmetry bicyclic rigid hydrocarbon) dissolved in three different nematic mesophases has been studied by liquid crystal NMR, to contribute to a better understanding of the influence of solvents on the solute's ordering and structure. The main results achieved by this work...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2006-06, Vol.110 (21), p.10485-10496
Main Authors: Aroulanda, C, Celebre, G, De Luca, G, Longeri, M
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
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Summary:Norbornadiene (a C 2 v symmetry bicyclic rigid hydrocarbon) dissolved in three different nematic mesophases has been studied by liquid crystal NMR, to contribute to a better understanding of the influence of solvents on the solute's ordering and structure. The main results achieved by this work can be summarized as follows:  (i) the order parameters obtained by the analysis of the 1H NMR spectra (at different temperatures) were successfully reproduced by a recently proposed model of solute/liquid crystal interactions, by using Monte Carlo numerical simulations; (ii) the theoretical (B3LYP/6-31++G**) “equilibrium” geometry of norbornadiene, vibrationally corrected by using the force field calculated at the same level, is compatible (within, at most, a 5% error) with experimental LXNMR data. This leads to the conclusion that the structure is not significantly distorted by the tested solvents.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp061345s