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Digitale Medien

Molecular orbital resonance theory: A new approach to the treatment of quantum chemical problems (1983)

Živković, Tomislav P.

Springer

Theoretical chemistry accounts 62 (1983), S. 335-350

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Details

ISSN: 1432-2234

Schlagwort(e): Molecular orbital resonance theory ; Hückel rule ; Charge polarization ; Double bond fixation

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract An alternative approach to the treatment of the quantum chemical problems combining both, the MO and VB theory, is proposed. This approach retains the concept of resonance from the VB method, but it treats each particular bond in the MO sense. The method is illustrated with a few examples. Relative stabilities of benzene, pentalene and cyclobutadiene are derived. A Hückel (4m + 2) rule is derived for the annulenes. The charge polarisation in the case of the pentalene molecule is explained. A distortion of the pentalene molecule is considered and it is shown that within this approach the distortion depends on the charge polarisation.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00547892

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