Current Physical Chemistry - Volume 7, Issue 2, 2017

Objective: Based on the findings that the Conceptual Density Functional Theoretical descriptors have applications in the real world of chemistry and physics, in this paper, we applied the said descriptors to evaluate some very important atomic and molecular properties. Method: We proposed the methods of calculation of equalized molecular electronegativity, equalized molecular electrophilicity, and equalized molecular nucleophil Read More

Background: The resultant measures of the information content in molecular electronic states are revisited. In these overall measures the current-related terms complement the probability functionals of classical Information Theory. The nonclassical Shannon entropy reflects the average magnitude of the state phase distribution, while the related current term in the complementary Fisher measure accounts for the averag Read More

Background: Excellent linear correlations exist between isoelectronic values of square root of the electronegativity measure i.e. {(I+A)/2}1/2 and the measure of hardness, (I-A)/2 in eight out of the first ten isoelectronic sequence (H-Ne); the determination coefficients are nearly one. Method: For He and Ne isoelectronic series, with inert gas configuration, the plots between {(I+A)/2}1/2 and (I-A)/2 are found to be nonlinear. For Read More

Objective: In this work we have suggested the model for the evaluation of the proton affinity, PA of molecules and also calculated theoretical PA of some molecules using some CDFT descriptors. Method: A validity test of the model is performed by comparing the protonation energies of as many as 45 molecules computed using the model proposed in this work vis-is their corresponding experimental counterparts. Conclusion: The Read More

The anharmonic chemical field potential, V (∅,χ ,η), is expressed in terms of the electrostatic potential, ∅, the electronegativity, χ, and the chemical hardness, η, density functionals, as they relate the electron density functional, ρ, and chemical bond formation by quantum field/operators [observable/measurable quantities (physical observables)].

Objective: In the present study, corrosion inhibition efficiencies of some molecules containing mercapto group (-SH) such as mercaptopryimidine (MP), 6-mercaptonicotinic acid (6-MN), thiophenol (TP), 3-mercaptobenzoic acid (3-MB), mercaptoacedic acid (MAA), mercaptopropionic acid (MPA) were investigated. Method: All calculations related to these molecules were performed in gas phase and at various level of B3LYP and H Read More

Objective: It is known that the electronegativities of functional groups can be significantly to used predict the reaction mechanisms and to explain inductive effects of chemical compounds. Method: Bratsch equation is one of the most important equations used to calculate the electronegativities of functional groups. Conclusion: In the present study, some important comments and contributions related to Bratsch's group electrone Read More

Background: Chemical hardness is one of the most useful conceptual constructs of chemistry and physics and this quantity is an important tool in the understanding of behavior of chemical species. Method: In the present report, we have disclosed about the effect of molecular hardness on chemical properties like ionic character, bond length, bond force constant and melting point for alkali halides that are among the most f Read More

Objective: We show that anthocyanines extracted from 3 different local cultivar of grapes characteristic of the South Italian region named ″Salento″ can effectively act as naturefriendly and eco-sustainable sensitizers in Dye-sensitized Solar Cells (DSSC) type devices. Methods: The natural pigments have been extracted in a simple way immersing both the whole fruits and the fruit epicarps in methanol and in an ultrasonic b Read More

Objective: The reported work was aimed to remove methylene blue dye, a toxic chemical, from its aqueous solution by photo-catalytic degradation technique and to observe the effect of doping Mn and N on photo-catalytic activity of ZnS. Method: Nanosize ZnS, Mn-doped-ZnS, N-doped-ZnS and Mn-N co-doped ZnS were prepared by chemical co-precipitation method and characterized these using XRD, TEM and UV - visible spectr Read More