Molecular Ordering and Structure of Quasi-spherical Solutes by Liquid Crystal NMR and Monte Carlo Simulations: The Case of Norbornadiene - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry B Année : 2006

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

Résumé

Norbornadiene (a C2v 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.

Dates et versions

hal-00125325 , version 1 (19-01-2007)

Identifiants

Citer

Christie Aroulanda, G. Celebre, G. de Luca, M. Longeri. Molecular Ordering and Structure of Quasi-spherical Solutes by Liquid Crystal NMR and Monte Carlo Simulations: The Case of Norbornadiene. Journal of Physical Chemistry B, 2006, 110, pp.10485-10496. ⟨10.1021/jp061345s⟩. ⟨hal-00125325⟩

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