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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.