A new naphthalene diimide (NDI) derivative with an asymmetric aromatic backbone of 2-tetradecylbenzo[lmn]benzo[4,5]imidazo[2,1-b][3,8]phenanthroline-1,3,6(2H)-trione (IZ0) was designed and synthesized. Low LUMO level, large energy gap, and high thermal stability are characterized for this IZ0 compound. The OFET devices based on an IZ0 semiconductor exhibit typical n-type behavior. Through conti...

Superhalogens may interact with appropriate metal atoms to form complex compounds. In the present study, this idea is demonstrated by considering the interaction of PdO3 ‘superhalogen’ with Ca atom which leads to the formation of complex CaPdO3. DFT and QTAIM approaches are employed to estimate the nature and strength of interaction. We have revealed this interaction as ionic and very similar t...

The development of new conjugated organic materials for dyes, sensors, imaging, and flexible light emitting diodes, field-effect transistors, and photovoltaics has largely relied upon assembling π-conjugated molecules and polymers from a limited number of building blocks. The use of the dithiolodithiole heterocycle as a conjugated building block for organic materials is described. The resulting...

We report here the synthesis, electrochemical and photophysical properties of a series of novel exTTF-based organic dyes (3 and 7a,b) as well as their application in dye-sensitized solar cells (DSSCs). In the three designed dyes, the electron-donor exTTF group is connected to the rhodanine-3-acetic acid electron-acceptor unit through vinyl or vinyl-thiophene spacers. The electrochemical studies...

An approximated hardness kernel, which includes the second derivative with respect to the density of the kinetic energy, the electron-electron coulomb repulsion, and the exchange density functionals, has been tested for the calculation of the global hardness. The results obtained for a series of 40 cations and neutral systems and 16 anions represent in most cases an improvement of the results o...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components and global properties. The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed...

An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as "Volleyballene". Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is cru...

Quantum mechanical calculations of different energies components of 1,10-phenanthroline in ground state were carried out by DFT method , in isolated state and in various solvents to study the effects of solvents on various energy components . The solvation energy, chemical potential, hardness, electrophilicity of 1,10-phenanthroline were calculated with the help of computed HOMO-LUMO gap of 1,1...

The quest for a molecular rectifier is among the major challenges of molecular electronics. We introduce three simple rules to design an efficient rectifying molecule and demonstrate its functioning at the theoretical level, relying on the NEGF-DFT technique. The design rules notably require both the introduction of asymmetric anchoring moieties and a decoupling bridge. They lead to a new recti...