title: Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis.
abstract: An extensive computational study of thiophene-2-aldehyde conformers syn and anti has been carried out using density functional (DFT). From these calculations, B3LYP/6-31G(d) has been chosen as it produces results remarkably close in comparison with experimental ones, with less demanding computational time. Data obtained from DFT computation were used to perform a normal coordinate analysis to complement and give insight in the experimental vibrational assignment. Calculated dipole moments and relative stabilities of isomers coherently support experimental statements given in the literature.
authors.affiliation: Department of Chemistry, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. guillermodiaz@upa.cl <guillermodiaz@upa.cl>
authors.forename: Guillermo Diaz
authors.initials: GD
authors.lastname: Fleming
authors.forename: Rainer
authors.initials: R
authors.lastname: Koch
authors.forename: M M
authors.initials: MM
authors.lastname: Campos Vallete
mesh_terms: D000447:Aldehydes / Q000737:chemistry*; D008432:Mathematical Computing; D008956:Models, Chemical; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D000447:Aldehydes; D013876:Thiophenes; C509177:thiophene-2-carboxaldehyde