Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis.
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.
Fleming
Guillermo Diaz
GD
Department of Chemistry, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. guillermodiaz@upa.cl <guillermodiaz@upa.cl>
Koch
Rainer
R
Campos Vallete
M M
MM
D000447:Aldehydes / Q000737:chemistry*; D008432:Mathematical Computing; D008956:Models, Chemical; D008968:Molecular Conformation; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism; D013876:Thiophenes / Q000737:chemistry*
D000447:Aldehydes; D013876:Thiophenes; C509177:thiophene-2-carboxaldehyde