Ground states of σ-bonded molecules View Full Text


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Article Info

DATE

1967-01

AUTHORS

N. Colin Baird, Michael J. S. Dewar

ABSTRACT

Calculations of the bond orders, net charge densities and energy levels for the π-electrons in a number of conjugated hydrocarbons by the valence-electron SCF MO method and by the π-electron SCF MO method are compared. The distinctions between alternant and non-alternant hydrocarbons, and in bond orders among single, aromatic, and double bonds, established by π-electron methods is maintained to a high degree of approximation in the full valence-electron calculations. An excellent correlation exists between the π-electron energy levels calculated by the two methods. The valence-electron calculations indicate that the hyperconjugative release of electrons in neutral molecules such as propene and toluene is negligible, but that this release can be substantial in carbonium ions. More... »

PAGES

1-16

References to SciGraph publications

  • 1964-01. Some remarks on the Pariser-Parr-Pople method in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/bf00526104

    DOI

    http://dx.doi.org/10.1007/bf00526104

    DIMENSIONS

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