We present an analysis of the temperature dependence of the optical response of small sodium clusters in a temperature range bracketing the melting phase transition. When the temperature increases, the mean excitation energy undergoes a red shift and the plasmon is significantly broadened, in agreement with recent experimental data. We show that the single–particle levels acquire a prominent wi...

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...

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...

The sensing properties of the paddlewheel-type metal dimer (M-BTC: M = Fe, Ni, Cu, Zn, and Pd) toward SO2 gas were theoretically investigated using density functional theory (DFT) at M06-L level theory. Single-point calculations carried M06 to correct energetic HOMO–LUMO energy gap. O-bound adsorption complex on center paddlewheels is found be thermodynamically favorable than S-bound ones. tren...

A class of new conjugated copolymers containing a donor (thiophene)-acceptor (2-pyran-4-ylidene-malononitrile) was synthesized via Stille coupling polymerization. The resulting copolymers were characterized by 1H NMR, elemental analysis, GPC, TGA, and DSC. UV-vis spectra indicated that the increase in the content of the thiophene units increased the interaction between the polymer main chains t...

one main group of organic chemistry is related to the aromatic compounds. in the present work, we replaced the ch group of benzene by silicon and nitrogen analogues. then, density functional theory (dft) calculations were carried out for six-membered heterocyclic si-n aromatic rings. full geometry optimizations were performed in gas-phase, and at b3lyp level using 6-311++g(d,p) and cbsb7 basis ...