Some Modifications of the Free-Electron Model

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概要

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• The perimeter-free-electron model which is rather the crude approximation for the calculation of the π-electronic spectra of a conjugated system is modified at some points. How the linear addition of a conjugated chain or phenyl groups to benzene will cause the red-shifts of their spectra with the increase of the length of chain or the number of phenyl is discussed by connecting them with each other so as to make the total one-electron wave function well behaved. The effects of the nuclear substitution with a heteroatom in the benzene ring are studied in the case of pyridine. The red-shifts of center of gravity of the actual singlets of pyridine, compared with that of benzene, is explained by the insertion of a suitable potential well along the perimeter-loop. As a typical non-alternant hydrocarbon, we take azulene and its absorption spectrum, electron density and red- or blue-shifts of the longest wave length transition on alkylation are calculated. These modifications raise the degree of approximation of the free-electron model up to that of the simple LCAO molecular orbital treatment.

• 東北大学の論文

著者

• Nakajima Takeshi

  The Chemical Research Institute Of Non-aqueous Solutions

関連論文

• Some Modifications of the Free-Electron Model

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