科研之友
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摘要
The results of quantum-chemical calculations at the B3LYP/6-311G** level of theory showed that (Z)-alpha-bromo-beta-arylalkenyl trifluoromethyl ketones are more stable than the corresponding E isomers by 4-5 kcal/mol. Relatively large positive charge on the olefinic beta-carbon atom and strong polarization of the C=C bond in both Z-s-cis and Z-s-trans conformers makes bromoalkenyl trifluoromethyl ketones the most potent Michael acceptors among alpha,beta-unsaturated carbonyl compounds. The calculated data are very consistent with the experimental IR spectra.
- 出版日期2009-10
