Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices
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| Creator |
Trivella, A.
Coussan, S. Chiavassa, T. Theule, P. Manca, C. Roubin, P. |
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| Subject |
Molecular Solids
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| Description |
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 1.7 kcal·mol⁻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. |
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| Date |
2017-06-13T08:59:01Z
2017-06-13T08:59:01Z 2006 |
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| Type |
Article
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| Identifier |
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 низких температур. — 2006. — Т. 32, № 11. — С. 1372–1381. — Бібліогр.: 59 назв. — англ.
0132-6414 PACS: 36.20.Ng, 31.15.Ar http://dspace.nbuv.gov.ua/handle/123456789/120884 |
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| Language |
en
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| Relation |
Физика низких температур
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| Publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
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