On Mechanochemical Dimerization of Anthracene. Different Possible Reaction Pathways Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2010, Volume: 51, Number: 4, Pages: 635-641 Pages count : 7 DOI: 10.1007/s10947-010-0093-0 | ||||||||
Tags | anthracene, dimer, electronic structure, high pressure, mechanochemistry, shear deformation | ||||||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 07-03-00879 |
Abstract:
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.
Cite:
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
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
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
Dates:
Submitted: | Jul 21, 2009 |
Published print: | Aug 1, 2010 |
Published online: | Sep 17, 2010 |
Identifiers:
Web of science | WOS:000281980600004 |
Scopus | 2-s2.0-77956814192 |
Elibrary | 15329521 |
Chemical Abstracts | 2010:1177933 |
Chemical Abstracts (print) | 154:614491 |
OpenAlex | W2025476575 |