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Spectrochim Acta A Mol Biomol Spectrosc. 2006 Nov;65(3-4):935-45. Epub 2006 Sep 29.

Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis.

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  • 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.

PMID:
17011230
[PubMed - indexed for MEDLINE]
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