On Mechanochemical Dimerization of Anthracene. Different Possible Reaction Pathways Научная публикация
Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Вых. Данные | Год: 2010, Том: 51, Номер: 4, Страницы: 635-641 Страниц : 7 DOI: 10.1007/s10947-010-0093-0 | ||||||||
Ключевые слова | anthracene, dimer, electronic structure, high pressure, mechanochemistry, shear deformation | ||||||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Российский фонд фундаментальных исследований | 07-03-00879 |
Реферат:
Calculations of the anthracene crystal structure, 10% isotropic compression of the anthracene crystal and its two dimers linked not through the central atoms of central rings are performed in the density functional theory approximation. Linear lattice parameters a, b, c, interatomic distances, and bond angles coincide with those determined by single crystal X-ray diffraction and previously calculated for an isolated anthracene molecule. The parameter γ is different by 12o, which is due to a weak dependence of the lattice energy on γ (the energy of only a few kcal per mole is required to turn the lattice at this angle). The calculated lattice energy (15 kcal/mol) is close to the enthalpy of sublimation. Dimers of another configuration than those linked through the central atoms of central rings are less energetically favorable. The formation of dimers at high pressure and shear deformation of “sandwiches” composed of anthracene molecules located above each other is shown, and a two-step dimerization scheme is proposed.
Библиографическая ссылка:
Tapilin V.M.
, Bulgakov N.N.
, Chupakhin A.P.
, Politov A.A.
, Druganov A.G.
On Mechanochemical Dimerization of Anthracene. Different Possible Reaction Pathways
Journal of Structural Chemistry. 2010. V.51. N4. P.635-641. DOI: 10.1007/s10947-010-0093-0 WOS Scopus РИНЦ
On Mechanochemical Dimerization of Anthracene. Different Possible Reaction Pathways
Journal of Structural Chemistry. 2010. V.51. N4. P.635-641. DOI: 10.1007/s10947-010-0093-0 WOS Scopus РИНЦ
Оригинальная:
Тапилин В.М.
, Булгаков Н.Н.
, Чупахин А.П.
, Политов А.А.
, Друганов А.Г.
К механизму механохимической димеризации антрацена. Различные возможные пути реакции
Журнал структурной химии. 2010. Т.51. №4. С.664-670. RSCI РИНЦ
К механизму механохимической димеризации антрацена. Различные возможные пути реакции
Журнал структурной химии. 2010. Т.51. №4. С.664-670. RSCI РИНЦ
Даты:
Поступила в редакцию: | 21 июл. 2009 г. |
Опубликована в печати: | 1 авг. 2010 г. |
Опубликована online: | 17 сент. 2010 г. |
Идентификаторы БД:
Web of science | WOS:000281980600004 |
Scopus | 2-s2.0-77956814192 |
РИНЦ | 15329521 |
Chemical Abstracts | 2010:1177933 |
Chemical Abstracts (print) | 154:614491 |
OpenAlex | W2025476575 |