Name
Abstract | ||
|---|---|---|
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. (C) 2017 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2017 | 10.1002/jcc.24774 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
vibronic coupling,spectral prediction,colorimetric parameters,time-dependent density functional theory,rigid dyes | Adiabatic process,Vibronic coupling,Curvature,Computational chemistry,Chemistry,Hybrid functional,Potential energy,Density functional theory,Ab initio,Time-dependent density functional theory | Journal |
Volume | Issue | ISSN |
38.0 | 13 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
10 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Stefania Di Tommaso | 1 | 0 | 0.34 |
| Diane Bousquet | 2 | 0 | 0.34 |
| Delphine Moulin | 3 | 0 | 0.34 |
| Frédéric Baltenneck | 4 | 0 | 0.34 |
| Priscilla Riva | 5 | 0 | 0.34 |
| Hervé David | 6 | 0 | 0.34 |
| Aziz Fadli | 7 | 0 | 0.34 |
| Jérôme Gomar | 8 | 0 | 0.34 |
| Ilaria Ciofini | 9 | 4 | 5.83 |
| Carlo Adamo | 10 | 13 | 9.81 |