Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF. In order to clearly distinguish between the lo...

We report two new helicenes derived from the double fusion of an acene with two perylene diimide (PDI) subunits. These PDI-helicene homologs exhibit very different structural and electronic properties, despite differing by only a single ring in the link between the PDI units. The shorter inter-PDI link brings the two PDI subunits closer together, and this results in the collision of their respe...

The magnetic criterion of aromaticity is based on the ability of a cyclic system to support a ring current. If the ring current has the diatropic sense, the system is aromatic; if the sense is paratropic, the system is antiaromatic. Attribution of aromaticity ab initio therefore reduces to the calculation and visualization of induced current density. This can be achieved at modest computational...

A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species. The energy was studied taking advantage of locally designed isodesmic reactions. Results indicate that the amount of aromaticity manifested by each substituent is a factor that should be considered whe...

This review aims to give an overview of the current status of our research on the synthesis of π-electron donor bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF, ET) analogues prepared from 1,8-diketones via a ring forming reaction. The new synthesized π-electron donors have vinyl moieties producing extended π-electron delocalization over the substituent phenyl rings at the peripheries.