フォトクロミック化合物の吸収スペクトルの理論的予測

渡辺洋平, 劔持雅弘, 石井知彦, 坂根弦太, 小笠原一禎

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 od six perfluorocyclopentene analogues which show the photochromic phenomenon were calculated by using the experimental crystal structural data obtained by a single crystal X-ray structure analysis of both the open- and closed- forms. The difference of the electronic structure between the open- and the closed-forms was compared in the analysis of the partial density of states (p-DOSs). In this study we employed a brand-new application cerated by Prof. Adachi for calculating an electronic transition probability and an oscillator strength in order to discuss the difference of the UV-Visible absorption spectrum between the observed and the calculated data quantitatively. After our study, we can expect to create a new strategy for making a new pigment by theoretical prediction by means of a relationship between the experimental absorption spectrum and the calculated electronic level structure, not only the existing organic compounds, but also the unknown organic compounds that will be synthesized in near future.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

24

1&2

163

167