porphyrin
We investigated the technique to predict the color of the organic compounds by means of DV-Xα molecular orbital calculation. The extended porphyrin derivatives and the same pigment compounds are used as a target model in this study. We predict a color of these materials from the energy level differences of these energy level structures, using the Slater's transition state methods. The tendency of predicted color is slightly suitable for the color such as red or blue. However, the prediction of color of green and yellow color models is not appropriate. As a result, this method is effective in a prediction of colors qualitatively. However, a further argument for practical use must be required.
The 4th International Conference on DV-Xα Method, Jeju, South Korea, 3-5 August 2006.
Mechanism of the RGB color in the porphyrin derivatives by means of DV-Xα calculation
Research papers (academic journals)
