Electronic Structure of some <I>p</I>-Substituted Benzenediazonium Cations and an Interpretation for the Primary Photochemical Reaction Process

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  • 二，三のｐ‐置換ベンゼンジアゾニウム塩の電子構造と光化学反応の初期過程の機構についての一考察
  • ニ サン ノ p チカン ベンゼンジアゾニウムエン ノ デンシ コウゾウ ト

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From the results of polarized absorption spectra and MO calculations, the electronic structures of p-diethylamino and p-nitro substituted benzenediazonium cations (The unsubstituted cation is abbreviated to BAF, and the p-diethylamino and p-nitro substituted cations to p-BAF-N (C2H5) 2 and p-BAF-NO2, respectively.) have been discussed. The first and second excited states wavefunctions (Ψ01 and Ψ02) of BAF belong to 1B2 and 1A1 (C2υ pdint group), respectively. The first excited state wavefunction (Ψ1) of p-BAF-NO2 is a type of 1B2 symmetry and corresponds to Ψ01 of BAF, while Ψ1, of p-BAF-N (C2H5) 2 is of 1A1 symmetry and corresponds to Ψ02 of BAF, i, e., the origin of the first singlet excited state of p-BAF-NO2 is quite different from that of p-BAF-N (C2H5) 2. The differences in the photochemical reactivities in both compounds may be attributable to the differences in the nature of the first excited states.

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