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/...
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| Опубліковано в: : | Физика низких температур |
|---|---|
| Дата: | 2006 |
| Автори: | , , , , , |
| Формат: | Стаття |
| Мова: | Англійська |
| Опубліковано: |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2006
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| Теми: | |
| Онлайн доступ: | https://nasplib.isofts.kiev.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| _version_ | 1862744034333687808 |
|---|---|
| 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. |
| 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. |
| collection | DSpace DC |
| container_title | 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.
|
| first_indexed | 2025-12-07T20:33:48Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-120884 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-12-07T20:33:48Z |
| publishDate | 2006 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| record_format | dspace |
| spelling | Trivella, A. Coussan, S. Chiavassa, T. Theule, P. Manca, C. Roubin, P. 2017-06-13T08:59:01Z 2017-06-13T08:59:01Z 2006 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 https://nasplib.isofts.kiev.ua/handle/123456789/120884 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. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Molecular Solids Comparative study of structure and photo-induced reactivity of malonaldehyde and acetylacetone isolated in nitrogen matrices Article published earlier |
| spellingShingle | 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 |
| title | 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_short | 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 |
| topic | Molecular Solids |
| topic_facet | Molecular Solids |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/120884 |
| work_keys_str_mv | AT trivellaa comparativestudyofstructureandphotoinducedreactivityofmalonaldehydeandacetylacetoneisolatedinnitrogenmatrices AT coussans comparativestudyofstructureandphotoinducedreactivityofmalonaldehydeandacetylacetoneisolatedinnitrogenmatrices AT chiavassat comparativestudyofstructureandphotoinducedreactivityofmalonaldehydeandacetylacetoneisolatedinnitrogenmatrices AT theulep comparativestudyofstructureandphotoinducedreactivityofmalonaldehydeandacetylacetoneisolatedinnitrogenmatrices AT mancac comparativestudyofstructureandphotoinducedreactivityofmalonaldehydeandacetylacetoneisolatedinnitrogenmatrices AT roubinp comparativestudyofstructureandphotoinducedreactivityofmalonaldehydeandacetylacetoneisolatedinnitrogenmatrices |