UVSを用いたハロクロミズム化合物の吸収スペクトルの理論的予測

濱野一弘, 中田ちか, 渡辺洋平, 小川禅, 石井知彦, 坂根弦太

吸収スペクトル
Halochromism compound is a compound whose color is changed by changing of a molecular structure through the changing of the pH of the solution reversibly, as a result, various physical properties such as absorption spectrum and molecular orbital energy should be changed. In the halochromism compounds, detailed electronic states were investigated using a DV-Xα molecular orbital method. In this study we employed a brand-new application created 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

25

1&2

116

119