フォトクロミック化合物の電子構造と吸収波長の電子論的予測

渡辺洋平, 劔持雅弘, 石井知彦, 坂根弦太

フォトクロミック化合物
Electronic structure of the photochromic compound has been investigated by means of DV-Xα molecular orbital calculation. The electronic states of nine perfluorocyclopentene analogues that indicate the photochromic phenomenon were calculated by using the crystal structural data obtained by a single crystal X-ray structure analysis of both the open- and closed-forms. In addition, the difference of the electronic structure between the open- and closed-forms was compared in the analysis of the partial density of states (p-DOSs). The energy difference can be obtained by subtracting the HOMO energy level from that of the carbon 2p-orbital in the un-occupied energy level region. Such a calculated energy difference was compared with the experimental wavelength of an absorption spectrum. We have revealed that there is a good correlation between the observed wavelength and the energy difference among the electronic level structure. Therefore, it is expected that the wavelength of the absorption spectrum can be theoretically predictable by the method of our electronic theory.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

23

1&2

223

228