In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d,p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, N-benzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), chemical hardness (ղ)...

A theoretical study was performed to evaluate the defersirox potency to chelate aluminum (Al) and gallium (Ga) as the toxic metals in biological systems. Deferasirox as an important class of chelators, which binds to the metallic center with the ratio of 1:2, is used to remove the toxic metals in the case of iron overload disease. The effects of water and DMSO as the solvent on the electronic n...

in the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in hmgh···li+(na+)···nccl, li+(na+)···hmgh···clcn and hmgh···clcn···li+(na+) complexes by means of ab initio calculations. to better understand the cooperative or diminutive effects in the ternary systems, the corresponding binary complexes are also considered. the esti...

In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...

in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

Using information theory, it is argued that from among possible definitions of what an atom is when it is in a molecule, a particular one merits special attention. Namely, it is the atom defined by the "stockholders partitioning" of a molecule invented by Hirshfeld [(1977) Theor. Chim. Acta 44, 129]. The theoretical tool used is the minimum entropy deficiency principle (minimum missing informat...