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AROMATIC ELECTROPHILIC SUBSTITUTION - A MODERN VALENCE-BOND STUDY

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JournalJOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
DatePublished - 21 Nov 1995
Issue number22
Volume91
Number of pages20
Pages (from-to)4011-4030
Original languageEnglish

Abstract

The Hartree-Fock, spin-coupled valence bond and complete active space self-consistent field methods are used to study the electronic structure of benzene, phenol, benzonitrile and their protonated arenium intermediates. The spin-coupled wavefunctions for these systems can be readily interpreted in terms of the well known classical valence bond resonance structures. However, the charge delocalization in the arenium ions is not achieved through a resonance mechanism which must be invoked if a localized orbital description is adopted, but through a single spatial configuration of semi-delocalized orbitals. The effect of the substituents on the energy and the electron distribution of the arenium intermediates is borne out in a clear and visual way by the form of a spin-coupled wavefunction for these systems.

    Research areas

  • MOLECULAR-ORBITAL THEORY, SPIN-COUPLED DESCRIPTION, ELECTRONIC-STRUCTURE, ORGANIC COMPOUNDS, BENZENE, METHANE, ETHENE, ATOMS, CH2

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