title: Order parameters of alpha,omega-diphenylpolyenes in a nematic liquid crystal from an integrated computational and 13C NMR spectroscopic approach.
abstract: The orientational order parameters and conformational behavior of five relatively large rodlike molecules, biphenyl, trans-stilbene, 1,3-diphenyl-butadiene, 1,3,5-diphenyl-hexatriene, and 1,3,5,7-diphenyl-octatetraene, dissolved in the thermotropic liquid crystal ZLI-1167, have been studied using an integrated approach combining (13)C NMR measurements and quantum mechanical computations of carbon chemical shift tensors. Besides biphenyl, the phenyl moiety of all structures has been found to have a high rotational mobility in the temperature range of the present experiments. The rank-two order parameter <P(2)> in the nematic phase is found to increase steadily from the shortest to the longest term of the series at any temperature within the nematic range. The molecular biaxiality order parameter <D(02) (2)> is found to be small and essentially constant with temperature, giving further support to the common assumption of effective uniaxiality for these probes.
authors.affiliation: Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Naples, Italy. catbenzi@unina.it
authors.forename: Caterina
authors.initials: C
authors.lastname: Benzi
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