title: A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data.
abstract: The ordering properties of an anisotropic liquid crystal can be studied by recording 13C NMR spectra at different temperatures for a number of rigid solutes. The traditional difficulty in analyzing 13C data comes from the scarcity of experimental information about the carbon shielding tensors and from their limited transferability among different solutes. We show that these obstacles can be overcome by computing high-level ab initio shielding tensors, also including the solvent effects by the polarizable continuum model. The reliability of this combined approach is carefully verified, and the order parameters of several solutes are obtained by reanalyzing previously published spectra. The quality of the results is shown to be comparable to deuterium NMR without the need of isotopic substitution.
authors.affiliation: Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
authors.forename: Caterina
authors.initials: C
authors.lastname: Benzi
authors.forename: Maurizio
authors.initials: M
authors.lastname: Cossi
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.forename: Riccardo
authors.initials: R
authors.lastname: Tarroni
authors.forename: Claudio
authors.initials: C
authors.lastname: Zannoni