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Nonlinear optical responses of self-assembled monolayers functionalized with indolino-oxazolidine photoswitches.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Tonnelé, Claire Pielak, Kornelia Deviers, Jean Muccioli, Luca Champagne, Benoît Castet, Frédéric |
| Copyright Year | 2018 |
| Abstract | A computational approach combining molecular dynamic simulations and density functional theory (DFT) calculations is implemented to evaluate the second-order nonlinear optical (NLO) responses of photoresponsive self-assembled monolayers (SAMs) based on indolino-oxazolidine molecular switches. These numerical simulations provide a complete atomistic picture of the morphology of the SAMs, revealing a high degree of positional disorder and an almost isotropic orientation of the chromophores. Subsequent DFT calculations, carried out to evaluate the average first hyperpolarizability of indolino-oxazolidine switches within the SAM, predict that the structural disorder does not significantly reduce the NLO contrast compared to that of the isolated molecules. Chromophores in the SAM can assume a limited number of specific conformations, due to the high rotational barrier that characterize the conjugated bonds along the indolino/oxazolidine-dyene-thiophene sequence. A notable exception is the rotation about the thiophene-thioalkyl bond, which is not only almost free, but also strongly correlated with the magnitude of the first hyperpolarizability. Controlling this rotation by chemical design could thus be a viable strategy to optimize the SAMs NLO response and the performance of photoresponsive devices based on indolino/oxazolidine switches. |
| Starting Page | 21590 |
| Ending Page | 21597 |
| Page Count | 8 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/c8cp02991a |
| PubMed reference number | 30095840 |
| Journal | Medline |
| Volume Number | 20 |
| Issue Number | 33 |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/c8/cp/c8cp02991a/c8cp02991a1.pdf |
| Alternate Webpage(s) | https://cris.unibo.it/retrieve/handle/11585/640787/371170/NLO_SAMs.pdf |
| Alternate Webpage(s) | https://doi.org/10.1039/c8cp02991a |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
