ARTICLEaugmentation of the headgroup size. We expect that the next compounds in the series with n = 6À8 will exhibit more promising behavior as drug delivery systems.' ASSOCIATED CONTENT b S Supporting Information. Input files (*.itp) for CG and AA simulations of C 12 E 5 ; Figure S1, RDF of the distance between tailÀtail COM in system 1; and Figure S2, evolution of cluster size distribution (A,B) and cluster number (C,D) for C 12 E 5 in diluted system with 360 surfactants at χ = 0.19 (A,C) and concentrated system with 780 surfactants at χ = 0.33 (B,D). This material is available free of charge via the Internet at http:// pubs.acs.org.

We demonstrate the relationship between the topology (the way in which the atoms are connected), open-shell character, and singlet fission (SF) propensity in a series of diboron-doped anthracenes and phenanthrenes. The study is performed by using high-level wave-function-based quantum-chemical calculations. The results show that the molecular topology plays a crucial role for the optical properties and, respectively, for the SF propensity of the studied compounds. The topology-derived correlations between the structure and properties are interpreted in the light of the Kekulé hydrocarbons concept and serve as molecular design guidelines for the discovery of new SF materials. Finally, several boron-doped polycyclic aromatic hydrocarbons are proposed as SF chromophores for organic solar cells.

Films of polyaniline (PANI) featuring about 80% crystallinity and characterised with strong π-π stacking alignment parallel to the film surface have been obtained directly after the original synthesis upon simple drying of the aqueous PANI suspension. A strong anisotropy in the growth of the nano-sized crystals produced during the synthesis results in the formation of micrometer-length fibrils perpendicular to the film surface in the course of water evaporation. The regular intercalation of water molecules between the PANI chains seems to be crucial for their ordering throughout the synthesis and film formation.

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Polyaniline (PANI) has attracted lasting interest due to its unconventional electronic, optical, and electro-optical properties. A rigid backbone polymer, PANI exhibits very strong intra-and intermolecular interactions governing its overall behavior. The purpose of this study is to investigate theoretically the contribution of the various inter-and intramolecular interactions to the process of organization of PANI macromolecules in aqueous environment. The structure and spectral conduct of oligoanilines (tetramers) in different oxidation states have been calculated at the Monte Carlo/Molecular Mechanics (MC/MM) and quantum chemical (QC) semiempirical level. The effect of protonation on the optical properties of partially and fully oxidized oligomers is discussed. The role of intermolecular interactions and the influence of water as a solvent are estimated for a number of hydrated clusters. Computed results and experimental spectra are compared.