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...

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...

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electr...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied mole...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-Imidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Debye), energy of structure formation (HF; kcal/mol) and point group, NMR parameters such as isotropic shielding (σiso) and anisotropic shielding (σaniso), σ11, σ22 and σ33 ob...

a novel pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [co(no3)2].6h2o has been obtained by the reaction of pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. the structures of [co(pydc)(phen)(h2o)](pydch2).4h2o receptors, and their complexes were optimized using dft method at the b3lyp/3-21g** level. the highest occupied molecular o...

purpose: to evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (dft) methods.   materials and methods: naphazoline belongs to the imidazoline class of sympathomimetics.   the present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of gaussian program in b3lyp/6-31g leve...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...