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

Рубрики:

Будова та хімічні властивості (реакційна здатність) органічних сполук

Шифр НБУВ: Ж14063 Пошук видання у каталогах НБУВ 

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