Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1236343 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 11 Pages |
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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Physical Sciences and Engineering
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Authors
Guillermo Diaz Fleming, Rainer Koch, M.M. Campos Vallete,