The electronic properties of disordered carbon based materials can be discussed in terms of the clustering of the sp 2 carbon phase and delocalization of the electron wavefunction. In smooth amorphous carbon thin films this results in a mixed phase material of conductive sp 2 clusters embedded in an electrically insulating sp 3 matrix. The delocalization of the electron wavefunction associated ...

Electron transport through molecular structures is investigated with three different concepts. Polythiophenyl substituted benzenes were studied as reducible substructures in molecular architectures. By linking two reducible substructures with different bridging motives the potential of the bridging structure as electronic connector was investigated. Diacetylene turned out to be the most promisi...

In the title compound, C45H40N4O5, the cyclo-hexane entity on the (3-cyano-2,5-dihydro-furan-2-yl-idene)propane-dinitrile group, which replaces the usual dimethyl substituents, has not perturbed the delocalization geometry significantly. Weak inter-molecular inter-actions, viz. C-H⋯N(cyano), C-H⋯O(ether), C-H⋯π and π-π [between the aromatic rings with the shortest centroid-centroid distance of ...

Organic semiconductors are promising materials for the photocatalytic treatment of pollutants and organic synthesis. Herein, MIL-53(Fe)@perylene diimide (PDI) heterojunctions were constructed by ultrasonic assembly using PDI as co-catalyst, supramolecular material was uniformly distributed on surfaces MIL-53(Fe). The most effective M53@PDI-20 achieved 72.7% photodegradation rhodamine B (10 mg/L...

The consequences of thermal fluctuations occurring at room temperatures on the aromatic character of a broad group of compounds were analyzed in three distinct ways. First of all, the ring deformations were modeled along normal coordinates coming from quantum thermo-chemistry computations. The amplitudes of vibrations were estimated according to absorbed energies at room temperature. Alternativ...

The unusual aromatic stability of cyclic bicalicene has been suggested to come from a tetraionic structure, where positive and negative charges are located on the cyclopropene and cyclopentadiene rings, respectively. Energetic, magnetic, geometric and electron delocalization analysis performed on a series of bicalicene derivatives, incorporating different electron donating and withdrawing group...

The Source Function (SF), introduced in 1998 by Richard Bader and Carlo Gatti, is succinctly reviewed and a number of paradigmatic applications to in vacuo and crystal systems are illustrated to exemplify how the SF may be used to discuss chemical bonding in both conventional and highly challenging cases. The SF enables the electron density to be seen at a point determined by source contributio...

INTRODUCTION The idea of Möbius aromaticity was first proposed by Heilbronner in 1964. He postulated that a molecule could gain Möbius aromatic stabilization if the nuclear framework were twisted so the porbitals composing the π-system would contain an odd number of nodes. To introduce a node in the orbitals, Heilbronner theorized that a series of p-orbitals could itself be twisted by contortin...