title: Conformational analysis of 2,2'-bithiophene: a (1)H liquid crystal NMR study using the (13)C satellite spectra.
abstract: We have obtained a very large data set of spectral parameters from the analysis of (1)H NMR and (13)C satellite spectra of 2,2'-bithiophene dissolved in anisotropic, partially orienting mesophases. In particular, this parameter set includes 33 dipolar couplings, which are directly related to the interatomic distances, the dihedral angle phi between the two thiophenic rings, and the anisotropic solute-solvent interaction potential. This allows an exhaustive investigation of the conformational equilibrium of 2,2'-bithiophene in a liquidlike phase. Comparison with the predictions of high-level theoretical calculations for the isolated molecule provides evidence of a strong flattening as well as the sharpening effect of the medium on the conformer population. The approximations needed to apply vibrational corrections to flexible molecules are discussed in detail and some general conclusions concerning their effect on structure and conformational equilibria are proposed.
authors.affiliation: Dipartimento di Chimica, Universita della Calabria, Via P. Bucci, 87030 Arcavacata di Rende (Cs), Italy.
authors.forename: Maria
authors.initials: M
authors.lastname: Concistré
authors.forename: Luana
authors.initials: L
authors.lastname: De Lorenzo
authors.forename: Giuseppina
authors.initials: G
authors.lastname: De Luca
authors.forename: Marcello
authors.initials: M
authors.lastname: Longeri
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Pileio
authors.forename: Guido
authors.initials: G
authors.lastname: Raos
mesh_terms: D002247:Carbon Isotopes; D003460:Crystallization; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards; D008968:Molecular Conformation; D015394:Molecular Structure; D011522:Protons; D011789:Quantum Theory; D012015:Reference Standards; D012680:Sensitivity and Specificity; D013876:Thiophenes / Q000032:analysis*; D014732:Vibration
chemical_list: D002247:Carbon Isotopes; D011522:Protons; D013876:Thiophenes