π共役化合物の電子論的解釈

小川禅, 石井知彦, 小笠原一禎, 坂根弦太

π共役化合物
Many kinds of pigmet materials have been investigated and developed mainly by an inorganic materials based on the metals or the metal complexes, whereas a colorless is one of the most famous characters in the organic materials. However, rising of the prices of the rare metal and rare earth metal in recent years is one of the most serious problems in the world. Therefore in this study, our purpose is to create a new pigment material based on the organic compounds, which can be synthesized at a lower price than that on the inorganic based material. In general, the color can be observed as a result of the absorption caused by the electron excitation among the electronic level structures. Therefore, we investigate the electronic structure of the organic compounds in order to control and to expect the color of the organic materials by means of the DV-Xα molecular orbital approach. In this study, we employed a brand-new application created by Prof. Hirohiko Adachi (Kyoto University) for calculating an electronic transition probability and an oscillator strength in order to discuss the UV-Visible absorption spectrum. In other words, we can discuss the experimental absorption spectrum of the organic-based pigment materials quantitatively.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

24

1&2

157

162