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The electron transfer rate of large TPA based compounds: a joint theoretical and electrochemical approach (Articolo in rivista)
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- The electron transfer rate of large TPA based compounds: a joint theoretical and electrochemical approach (Articolo in rivista) (literal)
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- 2005-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/b509149g (literal)
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Degli Esposti A., Fattori V., Sabatini C., Casalbore-Miceli G., and Marconi G. (2005)
The electron transfer rate of large TPA based compounds: a joint theoretical and electrochemical approach
in PCCP. Physical chemistry chemical physics (Print); The Royal Society of Chemistry, Cambridge (Regno Unito)
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- Degli Esposti A., Fattori V., Sabatini C., Casalbore-Miceli G., and Marconi G. (literal)
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- Acknowledgements
This work was supported in part by MURST-FIRB project
RBNE019H9K and funds from Italian CNR (Project PM-P04-
ISTM-C1/PM-P04-ISOF-M5: Molecular, supramolecular and
macromolecular components with photonic and optoelectronic
properties). We thank Mr A. Geri and Mr A. Guerrini for
technical assistance. (literal)
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- Istituto per la Sintesi Organica e la Fotoreattivita` (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy
Istituto per la Sintesi Organica e la Fotoreattivita` (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy
Istituto per la Sintesi Organica e la Fotoreattivita` (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy
Istituto per la Sintesi Organica e la Fotoreattivita` (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy
Istituto per la Sintesi Organica e la Fotoreattivita` (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna, Italy (literal)
- Titolo
- The electron transfer rate of large TPA based compounds: a joint theoretical and electrochemical approach (literal)
- Abstract
- A series of triphenylamine (TPA) based compounds is investigated by means of density functional theory and cyclic voltammetry. Using the Nicholson's formalism, the measured Delta E(p) are correlated with B3LYP/6-31G* calculated reorganisation energies (lambda), elucidating the trend followed by the electron transfer rate of these compounds. Besides the direct dependency upon the dimension of the cationic fragment contributing to the hole stabilisation, the lambda s are tuned by the symmetry local to the TPA units, as evidenced by the structural relaxation of the cations. MDTAB shows the interesting combination of low ionisation potential (IP) and low lambda. This can make this compound interesting for practical applications in organic light emitting diode (OLEDs) devices, due to the direct correlation of the IP and lambda with the hole transfer efficiency to the anode, along with the hole mobility. (literal)
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