title: The NMR spectra of samples dissolved in liquid-crystalline phases: automatic analysis with the aid of multiple quantum spectra--the case of flexible molecules.
abstract: Homonuclear N(S) = 0 and heteronuclear N(S) not equal 0 multiple quantum spectra, involving changes in the magnetic number m(I) by (N(I)-1), (N(I) - 2), and (N(I)-3), with N(I) and N(S) the number of interacting nuclei of magnetogyric ratio gamma(I) and gamma(S), are used for the automatic analysis of (1)H NMR spectra of flexible molecules dissolved in liquid-crystalline phases. The automatic procedure has been applied to study molecules of general formula Ph-CH(2)-X starting from a parameter set having all the spectral parameters set to zero. The results of such an analysis are then used as starting parameters for analysis of the single quantum spectrum. The method was first tested when X = Br and X = H in order to compare strategies differing for the types of parameters used and was then applied to the analysis of 3-phenylprop-1-yne.
authors.affiliation: Dipartimento di Chimica, Università della Calabria, Arcavacata di Rende, 87030, Italy.
authors.forename: F
authors.initials: F
authors.lastname: Castiglione
authors.forename: G
authors.initials: G
authors.lastname: Celebre
authors.forename: G
authors.initials: G
authors.lastname: De Luca
authors.forename: M
authors.initials: M
authors.lastname: Longeri
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008968:Molecular Conformation