A THEORETICAL-STUDY OF SUBSTITUENT EFFECTS ON THE STRUCTURE OF ISOLATED AND CONDENSED 3-MEMBERED RINGS - A COMPARISON BETWEEN RADICALS AND PARENT HYDROCARBONS

Authors
ARNAUD R SUBRA R BARONE V
Citation
R. Arnaud et al., A THEORETICAL-STUDY OF SUBSTITUENT EFFECTS ON THE STRUCTURE OF ISOLATED AND CONDENSED 3-MEMBERED RINGS - A COMPARISON BETWEEN RADICALS AND PARENT HYDROCARBONS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 411-419
Citations number
26
Categorie Soggetti
Chemistry Physical
Journal title
Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)) → ACNP
ISSN journal
1432881X
Volume
99
Issue
6
Year of publication
1998
Pages
411 - 419
Database
ISI
SICI code
1432-881X(1998)99:6<411:ATOSEO>2.0.ZU;2-H
Abstract
Substituent effects on the structure of radicals and parent hydrocarbo ns formed by isolated or condensed three-membered rings have been inve stigated by Hartree-Fock, post-Hartree-Fock and density functional met hods. The trends of structural parameters computed for the hydrocarbon systems are in agreement with available experimental data. Substituen t effects can be rationalized in terms of interactions between localiz ed orbitals obtained by natural bond analysis. The effects are even la rger in free radicals and can be analyzed using the same model.