TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution
The absorption spectrum of viologen salts in a medium or low polar solvent is an essential feature that influences all its “chromic” applications, whether we are considering thermochromic, electrochromic, photochromic or chemochromic devices. The prediction by quantum chemical methods of such absorp...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-11-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/22/8108 |
| _version_ | 1827702112022167552 |
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| author | Giacomo Saielli |
| author_facet | Giacomo Saielli |
| author_sort | Giacomo Saielli |
| collection | DOAJ |
| description | The absorption spectrum of viologen salts in a medium or low polar solvent is an essential feature that influences all its “chromic” applications, whether we are considering thermochromic, electrochromic, photochromic or chemochromic devices. The prediction by quantum chemical methods of such absorption bands, typically observed in the visible range and due to charge transfer (CT) phenomena, is a very challenging problem due to strong solvent effects influencing both the geometry and the electronic transitions. Here we present a computational protocol based on DFT to predict with very high accuracy the absorption maxima of the CT bands of a series of viologen salts in solvents of low and medium polarity. The calculations also allow a clear dissection of the solvent effects, direct and indirect, and orbital contributions to the CT band. |
| first_indexed | 2024-03-10T14:49:41Z |
| format | Article |
| id | doaj.art-4ce8ded73fc643e2b752a71ba4e19cee |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T14:49:41Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-4ce8ded73fc643e2b752a71ba4e19cee2023-11-20T21:05:30ZengMDPI AGApplied Sciences2076-34172020-11-011022810810.3390/app10228108TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in SolutionGiacomo Saielli0CNR Institute on Membrane Technology, Padova Unit, Via Marzolo, 1-35131 Padova, ItalyThe absorption spectrum of viologen salts in a medium or low polar solvent is an essential feature that influences all its “chromic” applications, whether we are considering thermochromic, electrochromic, photochromic or chemochromic devices. The prediction by quantum chemical methods of such absorption bands, typically observed in the visible range and due to charge transfer (CT) phenomena, is a very challenging problem due to strong solvent effects influencing both the geometry and the electronic transitions. Here we present a computational protocol based on DFT to predict with very high accuracy the absorption maxima of the CT bands of a series of viologen salts in solvents of low and medium polarity. The calculations also allow a clear dissection of the solvent effects, direct and indirect, and orbital contributions to the CT band.https://www.mdpi.com/2076-3417/10/22/8108viologenUV-VisTD-DFT |
| spellingShingle | Giacomo Saielli TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution Applied Sciences viologen UV-Vis TD-DFT |
| title | TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution |
| title_full | TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution |
| title_fullStr | TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution |
| title_full_unstemmed | TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution |
| title_short | TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution |
| title_sort | td dft prediction of the intermolecular charge transfer uv vis spectra of viologen salts in solution |
| topic | viologen UV-Vis TD-DFT |
| url | https://www.mdpi.com/2076-3417/10/22/8108 |
| work_keys_str_mv | AT giacomosaielli tddftpredictionoftheintermolecularchargetransferuvvisspectraofviologensaltsinsolution |