Molecular-mechanical analysis of the structure of stressed organic molecules Communication 2. Bicyclo[n.1.0]alkanes

The method of molecular mechanics in the MM/2 parametrization is presented; it accurately describes a large set of thermochemical, structural, and electronic characteristics of highly stressed bicyclo(n.1.0)alkanes (BCA's). The reliability of the equilibrium geometry of BCA's with n=1 to 3...

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Veröffentlicht in:	Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States) Div. Chem. Sci. (Engl. Transl.); (United States), 1985-05, Vol.34 (5), p.964-970
Hauptverfasser:	Ioffe, A. I., Svyatkin, V. A., Nefedov, O. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	400201 - Chemical & Physicochemical Properties ALKANES BOND ANGLE BOND LENGTHS COHERENT SCATTERING CONFIGURATION INTERACTION CONFORMATIONAL CHANGES CYCLOALKANES DIFFRACTION DIMENSIONS ELECTRON DIFFRACTION ELECTRONIC STRUCTURE EQUILIBRIUM HYDROCARBONS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY IONIZATION POTENTIAL LENGTH MECHANICS MOLECULAR STRUCTURE ORGANIC COMPOUNDS QUANTUM MECHANICS SCATTERING STRESS ANALYSIS STRESSES STRUCTURAL CHEMICAL ANALYSIS
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