correlations between carcinogenicity and several molecular orbital characteristics were found. All correlations between molecular orbital properties and carcinogenicity were modified by one or more of the following structural factors: (a) the absence of a 4-nitro group, (b) the absence of a 1-oxide group, or (c) the presence of bulky substituents in position 2 or 3 of the quinoline ring. Any of...

   In this study the adsorption of selenium molecule (Se2) on the outer surface of zigzag (5,0), (8,0) and (10,0) carbon nanotubes has been investigated. We examined number adsorbed orientations as well as different adsorption sites on nanotubes. The adsorption energies, equilibrium distances, energy differences between the highest occupied molecular orbital (HOMO) and lowest uno...

one of the useful indices in molecular topology is randić index. the alternative double bonds andconjugation in the polyene compounds are one of the main properties in these compounds. someof the molecular orbital and structural properties refer to this specialty, such as: molar absorptioncoefficient (εmax) , electrical conductivity and difference energy level of the homo and lumoorbitals, etc....

sarcocystis is one of the most prevalent parasites of domestic ruminants worldwide. this study was aimed to determine prevalence of sarcocystis infection and molecular discrimination of sarcocystis gigantea and sarcocystis medusiformis infecting domestic sheep. tissue samples from 638 sheep slaughtered at urmia abattoir were randomly collected from february 2011 to january 2012. genomic dna ext...

The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocaliza...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

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...