On the Mechanism of Mechanochemical Dimerization of Anthracene. Quantum-Chemical Calculation of the Electronic Structure of Anthracene and Its Dimer Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2008, Volume: 49, Number: 4, Pages: 581-586 Pages count : 6 DOI: 10.1007/s10947-008-0080-x | ||||||
Tags | Anthracene, Dimer, Electronic structure, Mechanochemistry | ||||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 07-03-00879 |
Abstract:
The electronic structure of anthracene, its dimer, and intermediate structures composed of two anthracene molecules were calculated in the density functional theory. The calculated potential barrier to anthracene dimerization is ∼55 kcal/mol; the dissociation barrier is ∼45 kcal/mol. The pressure required for the reaction to reach the transition state and acting on the anthracene crystal is ∼60 kbar. Lower pressures, ∼10 kbar, are required for molecules to approach each other to distances of ∼3 Å, at which tunnel dimerization is possible for photoexcited molecules.
Cite:
Tapilin V.M.
, Bulgakov N.N.
, Chupakhin A.P.
, Politov A.A.
On the Mechanism of Mechanochemical Dimerization of Anthracene. Quantum-Chemical Calculation of the Electronic Structure of Anthracene and Its Dimer
Journal of Structural Chemistry. 2008. V.49. N4. P.581-586. DOI: 10.1007/s10947-008-0080-x WOS Scopus РИНЦ
On the Mechanism of Mechanochemical Dimerization of Anthracene. Quantum-Chemical Calculation of the Electronic Structure of Anthracene and Its Dimer
Journal of Structural Chemistry. 2008. V.49. N4. P.581-586. DOI: 10.1007/s10947-008-0080-x WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Тапилин В.М.
, Булгаков Н.Н.
, Чупахин А.П.
, Политов А.А.
К механизму механохимической димеризации антрацена. Квантово-химический расчет электронной структуры антрацена и его димера
Журнал структурной химии. 2008. Т.49. №4. С.609-615. RSCI РИНЦ
К механизму механохимической димеризации антрацена. Квантово-химический расчет электронной структуры антрацена и его димера
Журнал структурной химии. 2008. Т.49. №4. С.609-615. RSCI РИНЦ
Dates:
Submitted: | Sep 7, 2007 |
Published print: | Jul 1, 2008 |
Published online: | Sep 14, 2008 |
Identifiers:
Web of science | WOS:000259191800001 |
Scopus | 2-s2.0-51749126081 |
Elibrary | 13577836 |
Chemical Abstracts | 2008:1121360 |
Chemical Abstracts (print) | 150:282426 |
OpenAlex | W1974946952 |