The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

When Ni2+ is surrounded by a ligand field due to cyanide ligands, a square planar geometry results. However, when Ni2+ forms a complex with chloride a tetrahedral geometry results. To determine the cause of this difference, hybrization, bonding, the molecular orbital picture, and symmetry will be considered using several techniques. Because the spacings between energy levels depend on factors s...

The electronic structures at the interface of aluminum tris(8-hydroxyquinoline) (Alq3)/Al2O3/Al have been determined by ultraviolet photoemission spectroscopy measurements and compared to similar measurements of the Alq3/Al interface. In the Alq3/Al2O3/Al study, shift of the highest occupied molecular orbital level of the Alq3 layer was observed when compared to that of Alq3/Al. An energy level...

Step-flow growths of diamond on single-layer steps of hydrogenated diamond (001) surface have been investigated using the semiempirical molecular orbital method PM5. The chemical reactions at the first stage of growth have been calculated as a function of the charges biased to the substrates. When the frontier orbits of a pair of surface hydrogen atoms of step edge by negative charge 2 interact...