INVESTIGADORES
SCHERLIS PEREL Damian Ariel
artículos
Título:
pi-Stacking in thiophene oligomers as the driving force for electroactive materials and devices
Autor/es:
D. A. SCHERLIS, N. MARZARI.
Revista:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Referencias:
Año: 2005 vol. 127 p. 3207 - 3212
ISSN:
0002-7863
Resumen:
The ð-stacking between aromatic oligomers has been extensively studied for many years, althoughthe notion of exploiting this phenomenon as the driving force for molecular actuation has only recentlyemerged. In this work we examine with MP2 and Car-Parrinello ab initio calculations the actuation propertiesof a novel class of thiophene-based materials introduced by Swager et al. (Adv. Mater. 2002, 14, 368; J.Am. Chem. Soc. 2003, 125, 1142). The chemical ingredients of the assembly, calix[4]arenes andoligothiophenes, are screened separately to characterize the actuation mechanisms and design optimalarchitectures. In particular, ab initio methods are used to study ð-stacking in mixed-valence oligothiophenedimers, revealing strong interactions that can be turned on and off as a function of the electrochemicalpotential. We show how these interactions could be harnessed to achieve molecular actuation and investigatethe response of an active unit in real time with first-principles molecular dynamics simulations.