Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices
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 ch...
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| Дата: | 2006 |
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| Автори: | , , , , , |
| Формат: | Стаття |
| Мова: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2006
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| Назва видання: | Физика низких температур |
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| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120884 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
irk-123456789-120884 |
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irk-123456789-1208842017-06-14T03:03:25Z Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices Trivella, A. Coussan, S. Chiavassa, T. Theule, P. Manca, C. Roubin, P. Molecular Solids 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. 2006 Article 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 en Физика низких температур Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Molecular Solids Molecular Solids |
| spellingShingle |
Molecular Solids Molecular Solids Trivella, A. Coussan, S. Chiavassa, T. Theule, P. Manca, C. Roubin, P. Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices Физика низких температур |
| 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. |
| format |
Article |
| author |
Trivella, A. Coussan, S. Chiavassa, T. Theule, P. Manca, C. Roubin, P. |
| author_facet |
Trivella, A. Coussan, S. Chiavassa, T. Theule, P. Manca, C. Roubin, P. |
| author_sort |
Trivella, A. |
| title |
Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices |
| title_short |
Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices |
| title_full |
Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices |
| title_fullStr |
Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices |
| title_full_unstemmed |
Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices |
| title_sort |
comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| publishDate |
2006 |
| topic_facet |
Molecular Solids |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120884 |
| citation_txt |
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. |
| series |
Физика низких температур |
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| first_indexed |
2023-10-18T20:37:48Z |
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2023-10-18T20:37:48Z |
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