title: Conformations of banana-shaped molecules studied by 2H NMR spectroscopy in liquid crystalline solvents.
abstract: ClPbis11BB and Pbis11BB, two banana-shaped mesogens differing by a chlorine substituent on the central phenyl ring, show a nematic and a B2 phase, respectively. To obtain information on the structural features responsible for their different mesomorphic behavior, a study of the preferred conformations of these mesogens has been performed by NMR spectroscopy in two nematic media (Phase IV and ZLI1167), which should mimic the environment of the molecules in their own mesophases, avoiding problems of sample alignment by a magnetic field. To this aim, 2H NMR experiments have been performed on selectively deuterated isotopomers of ClPbis11BB and Pbis11BB and of two parent molecules, ClPbisB and PbisB, assumed as models in previous theoretical and experimental conformational studies. We found that only a limited number of conformations is compatible with experimental data, often very different from those inferred from theoretical calculations in vacuo, indicating a strong influence of the liquid crystalline environment on molecular conformation. No significant differences between chlorinated and non-chlorinated molecules were found, this suggesting that chlorine does not change the molecular conformational equilibrium, as previously proposed.
authors.affiliation: Istituto per i Processi Chimico Fisici, CNR, Area della Ricerca di Pisa, via G. Moruzzi 1, Pisa, Italy.
authors.forename: Lucia
authors.initials: L
authors.lastname: Calucci
authors.forename: Claudia
authors.initials: C
authors.lastname: Forte
authors.forename: Katalin Fodor
authors.initials: KF
authors.lastname: Csorba
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci
authors.forename: Silvia
authors.initials: S
authors.lastname: Pizzanelli