In the class of isomeric linearly annelated derivatives of coronene, the species with greatest number of Kekulé structures is determined.

The research on donor–acceptor (D–A) cocrystalline structures based on organic semiconductive molecules has drawn great attention due to their unique optical and electronic properties. Among the building block molecules, derivatives of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-diimides (PTCDI) are of particular interest as these molecules form high performance n-type semiconductors with strong...

Please cite this article in press as: I. Garkusha e Fluorescence spectra of protonated pyrene and coronene in solid neon have been observed. Laser excitation of the Sn S0 transitions of the cations results in an extended, vibrationally-resolved S1 ? S0 fluorescence with onset at 487.8 and 695.4 nm for protonated pyrene and coronene, respectively. Vibrational assignment of the spectra has been m...

3,4,9,10-Tetracyano- and tetrachlorocoronene-1,6,7,12-tetracarboxy diimides with low LUMO levels at -3.9 to -4.2 eV are developed. These molecules manifest potent n-type semiconductive capability in solution-processed field-effect transistors, with electron mobilities of up to 0.16 cm(2) V(-1) s(-1) measured in air. The device performances of analogous molecules elucidate the importance of side...

The ipsocentric pseudo-p model is used to predict maps of induced current density for isomeric variations of coronene in which the central hexagonal ring is surrounded by 5, 6, and 7-membered rings. All isomers in the set are predicted to support strong diatropic perimeter ring currents, thereby conforming to the magnetic criterion of aromaticity.

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs withmolecular dimensions of less than a nanometer.The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cycli...

Quasicrystals exhibit long range order without translational periodicity by siting their constituent atoms on the nodes of a quasiperiodic tiling. Zhou and Harris [Z. Zhou, K.D.M. Harris, ChemPhysChem 7 (2006) 1649] have proposed engineering a 2D molecular quasicrystal where each node of a Penrose tiling is occupied by a discrete molecule, the 10,5-coronene. First-principles quantum-mechanical ...

We report the first synthesis of a persulfurated polycyclic aromatic hydrocarbon (PAH) as a next-generation "sulflower." In this novel PAH, disulfide units establish an all-sulfur periphery around a coronene core. The structure, electronic properties, and redox behavior were investigated by microscopic, spectroscopic and electrochemical methods and supported by density functional theory. The su...