English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/177555
Share/Impact:
Statistics
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

Design of Perchlorotriphenylmethyl (PTM) Radical-BasedCompounds for Optoelectronic Applications: The Role ofOrbital Delocalization

AuthorsDiez Cabanes, Valentín; Seber, Gonca ; Franco, Carlos ; Bejarano, Francesc ; Crivillers, Núria ; Mas Torrent, Marta ; Veciana, Jaume ; Rovira, Concepció ; Cornil, Jérôme
KeywordsOpto-electronics
Polychlorotriphenylmethyl PTM radical
Donor-Acceptor
Absorption spectra
TD-DFT calculations
Issue Date5-Oct-2018
PublisherWiley-VCH
CitationChemPhysChem 19(19): 2572-2578 (2018)
AbstractPerchlorotriphenylmethyl (PTM) radical‐based compounds are widely exploited as molecular switching units. However, their application in optoelectronics is limited by the fact that they exhibit intense absorption bands only in a narrow range of the UV region around 385 nm. Recent experimental works have reported new PTM based compounds which present a broad absorption in the visible region although the origin of this behavior is not fully explained. In this context, Time‐Dependent Density Functional Theory (TD‐DFT) calculations have been performed to rationalize the optical properties of these compounds. Moreover, a new compound based on PTM disubstituted with bistriazene units has been synthetized and characterized to complete the set of available experimental data on related compounds. The results point to the delocalization of the Highest Occupied Molecular Orbital (HOMO) of the substituents along the PTM core as the origin of the new high absorption bands in the visible region. As a consequence, the absorption of the PTM‐based compounds can be tuned via the choice of the nature of the donor substituent, type of connection, and number of substituents.
Publisher version (URL)http://dx.doi.org/10.1002/cphc.201800321
URIhttp://hdl.handle.net/10261/177555
ISSN1439-4235
Appears in Collections:(ICMAB) Artículos
Files in This Item:
File Description SizeFormat 
Diez_ChemPhysChem_2018_postprint.pdf Embargoed until October 5, 2019539,66 kBAdobe PDFThumbnail
View/Open    Request a copy
Show full item record
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.