Occupied valence electronic structures in the neutral and the anionic forms of aqueous acetic acid and their pH dependence under ambient condition are identified for the first time exploiting the site-selectivity of resonant X-ray emission spectroscopy (XES) in combination with calculation based on density functional theory (DFT).

using the density functional theory (dft) level by means of 3-21g, 6-31g and 6-31+g (d) basissets, the structural optimization of isolated pyrazole and pyrazoline was done in the gas phase. then,the calculation about the solvent effect on the stability energies of pyrazole and pyrazoline wasperformed for the ten solvents using pcm model method at b3lyp/6-31+g(d) and then the dielectriceffects o...

we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...

The cycloaddition behavior of dihydropyrazines toward ketenes was investigated using single-crystal X-ray structures of the cycloadducts and density functional theory (DFT) calculation data. The reaction proceeds via a stepwise pathway involving an orientation complex prior to formation of the betaine intermediate. This is followed by electrocyclization to afford the 1 : 1 and 1 : 2 adducts bea...

Photolysis of [Ni(II)(μ-Cl)Cl(IPr)](2) (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) activates the Ni-Cl bonds to furnish [Ni(I)(μ-Cl)(IPr)](2). Consistent with this photochemistry, a TD-DFT calculation for square planar Ni(ii) centre reveals that light excitation leads to the population of orbitals with σ*(Ni-Cl) character.

One of the major deficiencies of the standard density functionals is their inability to describe dispersion interactions. Becke and Johnson recently proposed a conceptually simple yet accurate dispersion model called the exchange-dipole moment XDM model, which allows the calculation of both intermolecular and intramolecular dispersion interactions with density functional theory DFT . In this pa...

Hollow polypyrrole (PPy) nanospheres with high sodium storage capacity as cathode materials for Na-ion batteries were reported. PPy hollow nanospheres demonstrated high current rate capacity and good cyclability. It was revealed by electrochemical testing and DFT calculation that the as-prepared PPy hollow nanospheres participate in reversible doping/de-doping reactions.

This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6–31G(d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMES...

of past research 1) The individual and competitive adsorption of metal ions on graphene oxides (GOs) studies by experimental and DFT calculation The heavy metal ions can be accumulated in living tissues, so they must be removed from polluted water. Graphene oxides (GOs) are considered as the ideal adsorbent material because the large quantities of oxygen-containing functional groups strengthen ...

the term electronegativity .was introduced by linus pauling, who characterized on the basis ofthermodynamic data from the energies of the single bonds. in present study, the density functional theory(dft) was used to calculate electronegativity of atoms. the base of calculation is similar to pauling andmulliken methods. the results indicate that the largest value of electronegativity for fluori...