The vibrational spectra and rotational isomerism of beta,beta-dimethylacroleinстатья
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Дата последнего поиска статьи во внешних источниках: 19 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:943
Последняя страница:950
Аннотация:The temperature dependences of the IR and Raman spectra of beta,beta-dimethylacrolein and the characteristic intensity ratio between the v(C=O) and v(C=C) IR spectrum bands in the gas phase are evidence that the traits isomer of the compound is stabler than the cis isomer. The energy difference between the isomers in the liquid phase DeltaH(0)(0) = 180 +/- 30 cm(-1), was determined from changes in the intensity of two pairs of bands in the Raman spectrum from 178 to 295 K. Quantum-mechanical calculations of the molecule were performed by two different methods (HF and B3LYP) to determine the geometric parameters of the traits and cis forms of beta,beta-dimethylacrolein and the vibrational frequencies of both isomers. The force fields were scaled to reliably assign the vibrational frequencies in the experimental IR and Raman spectra.