Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation we...

In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...

We describe a general method to synthesize the iminium tetrahydrothiophene embedded in the dimeric Nuphar alkaloids. In contrast to prior studies, the sulfur atom of the thiaspirane pharmacophore is shown to be electrophilic. This α-thioether reacts with thiophenol or glutathione at ambient temperature to cleave the C-S bond and form a disulfide. Rates of conversion are proportional to the corr...

The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

Electrophilic substitution of pyrroles by α,β-unsaturated iminium ions is slow in acetonitrile when only weakly basic counterions are present. When the reactions are carried out in the presence of KCF(3)CO(2), fast deprotonation of the intermediate σ-adducts occurs, and the rate constant for the rate-determining CC bond-forming step can be predicted from the electrophilicity parameter E of the ...

Using an exponential model for the variation in energy with respect to the number of electrons it is shown that, within the model, the hardness, softness, electrophilicity and other global parameters connected to higher order derivatives follow an equalization principle after a molecule is formed from two separated species. Two generalizations of the model are also discussed, one of which prese...

Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices...

benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. in this study, ir spectroscopy, homo-lumo energy gap, nbo analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

We calculate transition-state energies of atom-transfer reactions from reaction energies, electrophilicity indices, bond lengths, and vibration frequencies of the reactive bonds. Our calculations do not involve adjustable parameters and uncover new patterns of reactivity. The generality of our model is demonstrated comparing the vibrationally adiabatic barriers obtained for 100 hydrogen-atom tr...