title: The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings.
abstract: The proton NMR spectra of samples of 2-thiophenecarboxaldehyde dissolved in a nematic liquid crystalline solvent, including those from all five singly labelled 13C isotopomers, have been obtained. These have been analysed to yield sets of partially averaged dipolar couplings which have been used to determine the structure and the relative amounts of the cis and trans forms, which are the two minimum-energy structures generated by rotation about the ring-aldehyde bond. A procedure for applying vibrational corrections to the dipolar couplings in the presence of large amplitude motions is discussed.
authors.affiliation: Dipartimento di Chimica, Università della Calabria, Via P. Bucci, 87030, Arcavacata, Rende (Cs), Italy.
authors.forename: Maria
authors.initials: M
authors.lastname: Concistrè
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: James W
authors.initials: JW
authors.lastname: Emsley
mesh_terms: D000447:Aldehydes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods / Q000592:standards; D008433:Mathematics; D008968:Molecular Conformation; D015394:Molecular Structure; D012015:Reference Standards; D013237:Stereoisomerism; D013876:Thiophenes / Q000737:chemistry*
chemical_list: C508885:2-thiophene carboxaldehyde; D000447:Aldehydes; D013876:Thiophenes