Trivella A. Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices / A. Trivella, S. Coussan, T. Chiavassa, P. Theule, C. Manca, P. Roubin // Физика низ. температур. - 2006. - 32, № 11. - С. 1372-1381. - Библиогр.: 59 назв. - англ.Structure and reactivity of the eight enolic forms (one chelated and seven non-chelated) of malonaldehyde and acetylacetone are compared through theoretical and experimental data. Ground-state geometries, energies, and vibrational frequencies are calculated with the B3LYP/6-311++G(2d,2p) model chemistry. The electronic delocalisation as well as the cis/trans rotamer properties are analysed. The hydrogen bond strength of the chelated forms can be estimated by the energy difference between chelated and non-chelated forms, and its enhancement due to methyl-induced electron release is estimated at <$E 1,7~roman {kcal~cdot~mol} sup -1>. UV- and IR-induced reactivity of molecules isolated in nitrogen matrices is studied by means of FT - IR spectrometry. Interconversion between rotamers is the main process observed for both molecules, only some among the seven non-chelated forms being created. Індекс рубрикатора НБУВ: Г214.27
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Шифр НБУВ: Ж14063 Пошук видання у каталогах НБУВ
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