Theoretical approaches for predicting the color of rigid dyes in solution
| Autor: | Diane Bousquet, Fréderic Baltenneck, Priscilla Riva, Aziz Fadli, Stefania Di Tommaso, Carlo Adamo, Delphine Moulin, Herve David, Jérôme Gomar, Ilaria Ciofini |
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| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Chemistry Ab initio Analytical chemistry General Chemistry Time-dependent density functional theory 010402 general chemistry Curvature 01 natural sciences Potential energy 0104 chemical sciences Hybrid functional Computational Mathematics Vibronic coupling 0103 physical sciences Density functional theory Biological system Adiabatic process |
| Zdroj: | Journal of computational chemistry. 38(13) |
| ISSN: | 1096-987X |
| Popis: | Aiming at developing an affordable and easily implementable computational protocol for routine prediction of spectral properties of rigid molecular dyes, density functional theory, and time-dependent density functional theory were used in conjunction with a vibronic coupling scheme for band shape estimate. To predict the perceived color of molecules in solution, a model has been setup linking the UV-vis spectra predicted at ab initio level to the L*a*b* colorimetric parameters. The results show that a mixed protocol, implying the use of a global hybrid functional for the prediction of adiabatic energy differences and a range separated hybrid for the prediction of potential energy curvature, allows perceived colors to be quantitatively predicted, as demonstrated by the comparison of L*a*b* colorimetric parameters obtained from computed and experimental spectra. © 2017 Wiley Periodicals, Inc. |
| Databáze: | OpenAIRE |
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