On Mechanochemical Dimerization of Anthracene. Different Possible Reaction Pathways

Autor:	A. G. Druganov, A. P. Chupakhin, N. N. Bulgakov, A. A. Politov, V. M. Tapilin
Rok vydání:	2010
Předmět:	Anthracene Lattice energy Crystal structure Inorganic Chemistry Crystallography chemistry.chemical_compound Molecular geometry chemistry Enthalpy of sublimation Materials Chemistry Molecule Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Single crystal
Zdroj:	Journal of Structural Chemistry. 51:635-641
ISSN:	1573-8779 0022-4766
Popis:	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 12⪤g, 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::216fe7cd99749105119ed34f4a7751c7 https://doi.org/10.1007/s10947-010-0093-0 Zobrazit plný text záznamu Plný text ve formátu PDF