Molecular model studies based on ab initio calculations of nucleophilic and electrophilic addition-substitution reactions focused on carbon–halogen compounds

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Abstract

We describe with molecular model studies based on the intrinsic parameters of van't Hoff's regular tetrahedron nucleophilic and electrophilic addition-substitution reactions via a selected reaction coordinate for the displacement of carbon. Geometries of stable, intermediate transition complexes or transition states are compared with the corresponding ab initio values. Specific attention is given on the hypervalent and nonhypervalent character of carbon supported by ab initio calculations, our model consideration and experimental evidence. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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