The 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. ...

9-Anthryl-oligothiophenes (9A-T., n= l-4) have been studied in n-hexane solution between helium and room temperature using absorption, fluorescence emission and excitation spectra and time resolved fluorescence measurements. These compounds are reference systems for studies on intramolecular energy and charge transfer in donor/acceptor-substituted conjugated chain molecules. The absorption spec...

We report on first applications of the Multi-Layer Gaussian-based Multi-Configuration Time-Dependent Hartree (ML-GMCTDH) method [Römer et al., J. Chem. Phys. 138, 064106 (2013)] beyond its basic two-layer variant. The ML-GMCTDH scheme provides an embedding a variationally evolving Gaussian wavepacket basis into hierarchical tensor representation wavefunction. A first-principles parameterized mo...

Liquid crystals bearing extended ?-conjugated units function as organic semiconductors and liquid crystalline have been studied for their applications in light-emitting diodes, field-effect transistors, solar cells. However, studies on electronic functionalities chiral crystal phases limited so far. Electronic charge carrier transport has confirmed nematic smectic C phases. In the phase, consis...

A novel class of light-responsive π-conjugated compounds incorporates photochromic torsional switches (PTS). These are able to tune the planarization their backbone, and thus optical electronic properties, by using light as an external stimulus. The PTS unit is based on a bithiophene fragment linked azobenzene moiety. When this PTS-containing oligothiophene not exposed light, moiety assumes its...

In this article, we summarize the synthetic approaches developed in our research groups during last decade to efficiently tune optical, electrochemical and morphological characteristics of oligothiophene–naphthalimide assemblies. Different variables were tuned these organic semiconductors, such as planarity length their ?-conjugated backbones, topology energy levels frontier molecular orbitals ...

Polythiophenes are of considerable interest as synthetic metals. The optical properties of polythiophenes can be easily affected by alkyl chain or other side groups to the thiophene ring. The effect of polymerization degree on the energy gap was studied in the case of polythiophene as a conjugated polymer at B3LYP/6-31+G(3d,3p) level of theory. Up to n = 16 could be confident that this degree o...