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Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes
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SYSNO ASEP 0552058 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes Author(s) Li, Y. (CN)
Aquino, A. J. A. (CN)
Siddique, F. (PK)
Niehaus, T. A. (FR)
Lischka, H. (US)
Nachtigallová, Dana (UOCHB-X) RID, ORCIDSource Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 24, č. 3 (2022), s. 1722-1735Number of pages 14 s. Language eng - English Country GB - United Kingdom Keywords aggregation-induced emission ; gaussian-basis sets ; molecular dynamics OECD category Physical chemistry R&D Projects GX19-27454X GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UOCHB-X - RVO:61388963 UT WOS 000739501700001 EID SCOPUS 85123612977 DOI 10.1039/D1CP04848A Annotation The design of materials with enhanced luminescence properties is a fast-developing field due to the potential applicability of these materials as light-emitting diodes or for bioimaging. A transparent way to enhance the emission properties of interesting molecular candidates is blocking competing and unproductive non-radiative relaxation pathways by the restriction of intramolecular motions. Rationalized functionalization is an important possibility to achieve such restrictions. Using time-dependent density functional theory (TD-DFT) based on the ωB97XD functional and the semiempirical tight-binding method including long-range corrections (TD-LC-DFTB), this work investigates the effect of functionalization of the paradigmatic tetraphenylethylene (TPE) on achieving restricted access to conical intersections (RACI). Photodynamical surface hopping simulations have been performed on a larger set of compounds including TPE and ten functionalized TPE compounds. Functionalization has been achieved by means of electron-withdrawing groups, bulky groups which block the relaxation channels via steric hindrance and groups capable of forming strong hydrogen bonds, which restrict the motion via the formation of hydrogen bond channels. Most of the investigated functionalized TPE candidates show ultrafast deactivation to the ground state due to their still existing structural flexibility, but two examples, one containing –CN and –CF3 groups and a second characterized by a network of hydrogen bonds, have been identified as interesting candidates for creating efficient luminescence properties in solution. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2023 Electronic address https://doi.org/10.1039/D1CP04848A
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