Quantum-chemical study of the structure and prototropic conversions of 2-methyl-1,3-bishetero derivatives of indene and indan

The optimal conformations of the prototropic forms of 2-methyl-1,3-bishetero derivatives of indene and indan have been calculated by the CNDO/BW method, and the optimal paths for intramolecular proton transfer have been determined. The dependence of the heights of the barriers to intramolecular prot...

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Veröffentlicht in:	Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.); (United States) Div. Chem. Sci. (Engl. Transl.); (United States), 1986-05, Vol.35 (5), p.1019-1022
Hauptverfasser:	Shagun, V. A., Sidorkin, V. F., Usov, V. A., Voronkov, M. G.
Format:	Artikel
Sprache:	eng
Schlagworte:	400201 - Chemical & Physicochemical Properties 640302 - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory ACTIVATION ENERGY ANGULAR MOMENTUM AROMATICS ATOMIC AND MOLECULAR PHYSICS BINDING ENERGY BOND ANGLE BOND LENGTHS CHEMICAL BONDS CHEMICAL REACTIONS COMPUTERIZED SIMULATION CONDENSED AROMATICS CONFORMATIONAL CHANGES COULOMB FIELD DIMENSIONS ELECTRIC FIELDS ELECTRON DENSITY ELECTRONIC STRUCTURE ENERGY HETEROCYCLIC COMPOUNDS HYBRIDIZATION HYDROCARBONS HYDROGEN TRANSFER INDAN INDENE INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ISOMERIZATION ISOMERS LENGTH MOLECULAR STRUCTURE OPTIMIZATION ORGANIC COMPOUNDS PARTICLE PROPERTIES SIMULATION SPIN
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Zusammenfassung:	The optimal conformations of the prototropic forms of 2-methyl-1,3-bishetero derivatives of indene and indan have been calculated by the CNDO/BW method, and the optimal paths for intramolecular proton transfer have been determined. The dependence of the heights of the barriers to intramolecular prototropic transitions on the character of the heteroatoms has been established.
ISSN:	0568-5230 1573-9171
DOI:	10.1007/BF00955371