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Calculation of geometric structure, electronic characteristics, vibration frequencies, and thermodynamic properties of C12H20 alkyladamantanes
Abstract The structure of perhydroacenaphthene (I) and its conversion products 1,3-dimethyladamantane (II), trans-1,4-dimethyladamantane (III), cis-1,4-dimethyladamantane (IV), 1,2-dimethyladamantane (V), 1-ethyladamantane (VI), and 2-ethyladamantane (VII) of the general formula C12H20 has been studied using the Becke-Lee-Yang-Parr (B3LYP) hybrid method for the energy functional of the electron density with the 6–31G* basis set. Geometric and electronic characteristics of the compounds and their total energy, trans-formation energies, transformation entropies, and normal vibration frequencies have been calculated. The equilibrium constants determined for the isomerization of perhydroacenaphthene into products II-VII are consistent with experimental data.
Calculation of geometric structure, electronic characteristics, vibration frequencies, and thermodynamic properties of C12H20 alkyladamantanes
Abstract The structure of perhydroacenaphthene (I) and its conversion products 1,3-dimethyladamantane (II), trans-1,4-dimethyladamantane (III), cis-1,4-dimethyladamantane (IV), 1,2-dimethyladamantane (V), 1-ethyladamantane (VI), and 2-ethyladamantane (VII) of the general formula C12H20 has been studied using the Becke-Lee-Yang-Parr (B3LYP) hybrid method for the energy functional of the electron density with the 6–31G* basis set. Geometric and electronic characteristics of the compounds and their total energy, trans-formation energies, transformation entropies, and normal vibration frequencies have been calculated. The equilibrium constants determined for the isomerization of perhydroacenaphthene into products II-VII are consistent with experimental data.
Calculation of geometric structure, electronic characteristics, vibration frequencies, and thermodynamic properties of C12H20 alkyladamantanes
Borisov, Yu. A. (Autor:in) / Saginaev, A. T. (Autor:in)
Petroleum Chemistry ; 54 ; 270-274
01.07.2014
5 pages
Aufsatz (Zeitschrift)
Elektronische Ressource
Englisch
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