Density functional theory (DFT) calculations propose that nanometer-sized hydrographene species, graphene-based clusters terminated by H atoms are a promising candidate for a support material for Pt catalysts in fuel cell. The proposal is based on the following three criteria: a small HOMO-LUMO gap of a nanometer-sized hydrographene species with and without a Pt cluster being comparable to zero...

Molecular orbital calculations reveal that acyl and silyl radicals add to numerous types of pi-systems through simultaneous SOMO-LUMO and LUMO-HOMO interactions of the radical with the radicalophile respectively.

abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...

We revisit the problem of the electronic properties of a single strand of DNA, formulating the Hückel approximation for π-electrons in both the sugar-phosphate backbone chain and the π-stacking of nitrogenous bases in a single strand of DNA where the nitrogenous bases are adenine (A), guanine (G), cytosine (C) and thymine (T), respectively. We calculate the electronic band structure of π-electr...

G.T. Hinckley and P.A. Frey, Anal. Biochem. 349 (2005) 103. One of the most common applications of cyclic voltammetry is to examine the effects of different substituents (e.g., alkyl groups, phosphines, etc.) on the redox potentials of organic molecules and transition-metal-based coordination compounds. The authors of this article used the BASi CV-50W to investigate the electronic effects of a ...

The electronic and atomic structure of the family of hydrogenated Al clusters Al(n)H(n+2) with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) and, consequently, they are chemica...

Two new photosensitizers featured with a cyanoacrylic acid electron acceptor (A) and a hybrid electron donor (D) of cyclopentadithiophene and dithiafulvenyl, either directly linked or separated by a phenyl ring, were synthesized and characterized. Both of them undergo two reversible oxidations and strongly absorb in the visible spectral region due to a photo-induced intramolecular charge-transf...

Phosphole-substituted phosphaalkenes (PPAs) of the general formula Mes*P=C(CH(3))-(C(4)H(2)P(Ph))-R 5 a-c (Mes*=2,4,6-tBu(3)Ph; R=2-pyridyl (a), 2-thienyl (b), phenyl (c)) have been prepared from octa-1,7-diyne-substituted phosphaalkenes by utilizing the Fagan-Nugent route. The presence of two differently hybridized phosphorus centers (σ(2) ,λ(3) and σ(3) ,λ(3)) in 5 offers the possibility to s...

A recent improvement in the design of dyesensitized solar cells has been the combination of lightabsorbing, electron-donating, and electron-withdrawing groups within the same sensitizer molecule. This dye architecture has proven to increase the energy conversion efficiency of the cells, leading to record efficiency values. Here we investigate a zinc(II)-porphyrin-based dye with triphenylamine d...

This paper reports the synthesis, characterization, photophysical and structural properties of the homologous series of good emitting pentacoordinated GaQ'2L complexes 1-3, where Q' is 2-methyl-quinolin-8-olate and L is a phenolate substituted in para position with respect to the oxygen donor atom. A combined approach between the experimental structural analysis (i.e. the molecular fragments in...