A CNDO Study of Biphenyl

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概要

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• The ground-state electronic structure of biphenyl were studied by the use of the CNDO/2 method. It was found that the lengthening of the central C–C bond in biphenyl gave a reasonable minimum point for the potential energy curve. A modified version of the CNDO/2 method was used in order to calculate the electronic spectra of biphenyl for three possible (planar, angular, and vertical) conformations. The method gave a reasonable interpretation of the spectral features of biphenyl.

• 公益社団法人 日本化学会の論文

著者

• Tajiri Akio

  The Chemical Research Institute of Non-aqueous Solutions, Tohoku University

• Takagi Shohji

  The Chemical Research Institute of Non-aqueous Solutions, Tohoku University

• Hatano Masahiro

  The Chemical Research Institute of Non-aqueous Solutions, Tohoku University

関連論文

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