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EnglishThe possibility of exploiting supramolecular architectures for the preparation of innovative mechano- chromic devices has been extended by designing novel thienyl-substituted 1,4- bis-(ethynyl)benzene dyes, which are characterized by a conjugated, rigid, rodlike core structure. This new family of chromophores was synthesized ac- cording to a simple two-step sequential cross-coupling reaction, and the optical properties were investigated in solution and in a polymeric matrix. To tune the mechanochromic performances in smart polymer materials, a virtual screening was set up that was able to select a derivative with optimal spectral features. The effective combination of experimental and computational inves- tigations allowed us to spot those ho- mologues with already potential aniso- tropic and aggregachromic features and characterized by the best spectral prop- erties and luminescent response. The best candidate was synthesized and dis- persed into a polyethylene matrix, indeed achieving an “in silico de- signed” mechanochromic material. Be- sides the specific applications of this novel material, the integration of com- putational and experimental techniques reported here defines an efficient pro- tocol that can be applied to make a se- lection among similar dye candidates, which constitute the essential respon- sive part of such supramolecular devices.
| Autori interni: | |
| Autori: | G., Prampolini; Bellina, Fabio; M., Biczysko; Cappelli, Chiara; L., Carta; Lessi, Marco; Pucci, Andrea; Ruggeri, Giacomo; V., Barone |
| Titolo: | Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based pi-Conjugated Chromophores |
| Anno del prodotto: | 2013 |
| Abstract: | The possibility of exploiting supramolecular architectures for the preparation of innovative mechano- chromic devices has been extended by designing novel thienyl-substituted 1,4- bis-(ethynyl)benzene dyes, which are characterized by a conjugated, rigid, rodlike core structure. This new family of chromophores was synthesized ac- cording to a simple two-step sequential cross-coupling reaction, and the optical properties were investigated in solution and in a polymeric matrix. To tune the mechanochromic performances in smart polymer materials, a virtual screening was set up that was able to select a derivative with optimal spectral features. The effective combination of experimental and computational inves- tigations allowed us to spot those ho- mologues with already potential aniso- tropic and aggregachromic features and characterized by the best spectral prop- erties and luminescent response. The best candidate was synthesized and dis- persed into a polyethylene matrix, indeed achieving an “in silico de- signed” mechanochromic material. Be- sides the specific applications of this novel material, the integration of com- putational and experimental techniques reported here defines an efficient pro- tocol that can be applied to make a se- lection among similar dye candidates, which constitute the essential respon- sive part of such supramolecular devices. |
| Digital Object Identifier (DOI): | 10.1002/chem.201203672 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| insilicodesign_smartmat.submitted Chemistry.pdf | Articolo completo pre-print | Documento in Pre-print | Tutti i diritti riservati (All rights reserved) | Open AccessVisualizza/Apri |
http://hdl.handle.net/11568/208396
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