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Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal
Guillermo Diaz Fleming1, Rainer Koch, M M Campos Vallete
1Department of Chemistry, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. guillermodiaz@upa.cl <guillermodiaz@upa.cl>
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.
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