000179347 001__ 179347
000179347 005__ 20180913061411.0
000179347 0247_ $$2doi$$a10.1021/ja043557d
000179347 022__ $$a0002-7863
000179347 037__ $$aARTICLE
000179347 245__ $$api r-stacking in thiophene oligomers as the driving force for electroactive materials and devices
000179347 260__ $$c2005
000179347 269__ $$a2005
000179347 336__ $$aJournal Articles
000179347 520__ $$aThe pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuation has only recently emerged. In this work we examine with MP2 and Car-Parrinello ab initio calculations the actuation properties of a novel class of thiophene-based materials introduced by Swager et al. (Adv. Mater. 2002, 14, 368; J. Am. Chem. Soc. 2003, 125, 1142). The chemical ingredients of the assembly, calix[4]arenes and oligothiophenes, are screened separately to characterize the actuation mechanisms and design optimal architectures. In particular, ab initio methods are used to study pi-stacking in mixed-valence oligothiophene dimers, revealing strong interactions that can be turned on and off as a function of the electrochemical potential. We show how these interactions could be harnessed to achieve molecular actuation and investigate the response of an active unit in real time with first-principles molecular dynamics simulations.
000179347 6531_ $$apolycyclic aromatic-hydrocarbons
000179347 6531_ $$aconjugated polymer actuators
000179347 6531_ $$ader-waals complexes
000179347 6531_ $$aconducting polymer
000179347 6531_ $$aelectromechanical actuators
000179347 6531_ $$aultrasoft pseudopotentials
000179347 6531_ $$amolecular actuators
000179347 6531_ $$acation radicals
000179347 6531_ $$aab-initio
000179347 6531_ $$adimers
000179347 700__ $$aScherlis, D. A.
000179347 700__ $$0246415$$aMarzari, N.$$g210230
000179347 773__ $$j127$$k9$$q3207-3212$$tJournal of the American Chemical Society
000179347 909C0 $$0252461$$pTHEOS$$xU12411
000179347 909CO $$ooai:infoscience.tind.io:179347$$pSTI$$particle
000179347 937__ $$aEPFL-ARTICLE-179347
000179347 973__ $$aOTHER$$rREVIEWED$$sPUBLISHED
000179347 980__ $$aARTICLE