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  • Title: Molecular ordering and structure of quasi-spherical solutes by liquid crystal NMR and Monte Carlo simulations: the case of norbornadiene.
    Author: Aroulanda C, Celebre G, De Luca G, Longeri M.
    Journal: J Phys Chem B; 2006 Jun 01; 110(21):10485-96. PubMed ID: 16722758.
    Abstract:
    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.
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