Abstract
By using the AM1 method on 4X and 4′X substituted 2′(OH)chalcones (X=H, OH, F, Cl, CH3, CH3O, N(CH3)2, and NO2), certain currently unclear structural characteristics, conformational equilibria, intramolecular hydrogen bonds and UV spectroscopic properties had been clarified. The compounds studied have non-planar structures. The 2′(OH),4′Xchalcones only present the trans-s-cis conformation. trans-s-cis and trans-s-trans conformers of 2′(OH),4X-chalcones have a comparable thermodynamic stability. For these chalcones, a conformational equilibrium at 298K exists, with 91% of the trans-s-cis form. The proposal of analyzing the intramolecular hydrogen bond of 2′(OH),4X-chalcones as an intramolecular proton-transfer reaction, is acceptable because the results and theoretical prediction of this study agree well with available UV spectroscopic experimental data.
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