Intramolecular charge transfer (ICT) of gaseous π-conjugated oligo-phenyleneethynylenes (OPE) induced by a homogeneous applied electric field has been theoretically investigated using a combined approach integrating molecular dynamics (MD) simulations and Perturbed Matrix Method calculations. In line with recent investigations, our results indicate the peculiar role of conformational transitions on OPE electronic properties which reflects on a strong temperature effect on ICT. Electron transfer reactions inducing chemical alteration on OPE, also taken into account in this study, revealed extremely important for explaining non-linear ICT effects and probably plays a central role in the mechanisms underlying molecular transport junctions. Our study further points out the necessity of using MD-based approach for modelling molecular electronics, even when relatively rigid molecular systems are concerned. © 2008 Springer-Verlag.

Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state / Aschi, Massimiliano; D'Alessandro, Maira; Pellegrino, Monica; DI NOLA, Alfredo; D'Abramo, Marco; Amadei, Andrea. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 119:5(2008), pp. 469-476. [10.1007/s00214-007-0407-2]

Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

ASCHI, Massimiliano;D'ALESSANDRO, Maira;PELLEGRINO, MONICA;DI NOLA, Alfredo;D'ABRAMO, Marco;AMADEI, andrea
2008

Abstract

Intramolecular charge transfer (ICT) of gaseous π-conjugated oligo-phenyleneethynylenes (OPE) induced by a homogeneous applied electric field has been theoretically investigated using a combined approach integrating molecular dynamics (MD) simulations and Perturbed Matrix Method calculations. In line with recent investigations, our results indicate the peculiar role of conformational transitions on OPE electronic properties which reflects on a strong temperature effect on ICT. Electron transfer reactions inducing chemical alteration on OPE, also taken into account in this study, revealed extremely important for explaining non-linear ICT effects and probably plays a central role in the mechanisms underlying molecular transport junctions. Our study further points out the necessity of using MD-based approach for modelling molecular electronics, even when relatively rigid molecular systems are concerned. © 2008 Springer-Verlag.
2008
01 Pubblicazione su rivista::01a Articolo in rivista
Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state / Aschi, Massimiliano; D'Alessandro, Maira; Pellegrino, Monica; DI NOLA, Alfredo; D'Abramo, Marco; Amadei, Andrea. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 119:5(2008), pp. 469-476. [10.1007/s00214-007-0407-2]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/17316
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