We have developed a chemical way of thinking about electron transport in molecules in terms of frontier orbital theory [1-4]. The phase and amplitude of the HOMO and LUMO of πconjugated molecules determine the essential properties of their electron transport. By considering a close relationship between Green’s function and the molecular orbital, we derived an orbital rule that would help our ch...

The effect of partial replacement of Fe by Co (up to 8 %) on thermal stability, structure and magnetic properties of FeNbBCu alloys has been explored in this paper. The results indicate that Co reduces the stability against crystallization of the amorphous alloy and stabilizes the nanocrystalline phase prior to the further precipitation of metastable boride phases. Transmission Mössbauer spectr...

The research in the short-chain organic -conjugated molecules has become one of the most interesting topics in the fields of chemistry. These compounds have become the most promising materials for the optoelectronic device technology. The use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of the band gap of th...

As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...

Abstract Hyperfine structures of highly charged ions (HCIs) are favourable spectroscopic targets for exploring fundamental physics along with nuclear properties. Recent proposals HCI atomic clocks highlight their importance, especially many-electron HCIs, and they have been theoretically investigated by refining atomic-structure calculations. However, developments in hyperfine spectroscopy HCIs...

The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The co...

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the p...

The Fe Mössbauer spectroscopy on -iron II phthalocyanine FePc as a function of temperature 1.3 T 295 K and applied field 0 B 10 T has been used to study the peculiar magnetic properties of this ferromagnetic quasilinear chain type compound. One sextet with an internal hyperfine field Bint=66.2 T was observed at 1.3 K, a very large value for a bivalent iron with S=1 pointing to the existence of ...

The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...