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A theoretical study of substituent effects on the structure of isolated and condensed three-membered rings. A comparison between radicals and parent hydrocarbons |
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| Authors: | Roger Arnaud Robert Subra Vincenzo Barone |
| Institution: | (1) Laboratoire d'Etudes Dynamiques et Structurales de la Sélectivité (LEDSS), Université Joseph Fourier, 301 Avenue de la Chimie, BP 53X, F-38041 Grenoble Cedex, France, FR;(2) Dipartimento di Chimica, Università Federico II, via Mezzocannone 4, I-80134 Naples, Italy, IT |
| Abstract: | Substituent effects on the structure of radicals and parent hydrocarbons formed by isolated or condensed three-membered rings have been investigated by Hartree-Fock, post-Hartree-Fock and density functional methods. The trends of structural parameters computed for the hydrocarbon systems are in agreement with available experimental data. Substituent effects can be rationalized in terms of interactions between localized orbitals obtained by natural bond analysis. The effects are even larger in free radicals and can be analyzed using the same model. Received: 13 March 1998 / Accepted: 13 July 1998 / Published online: 9 October 1998 |
| Keywords: | : Free-radical structure Three-membered rings Structural substituent effects Theoretical calculations |
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