In the present article, we report a comparative study between the Hirshfeld and Mulliken population analysis schemes (abbreviated as HPA and MPA, respectively). Trends of atomic charges derived from these two population ...

The basicity of framework oxygen atoms of alkali and alkaline earth-exchanged zeolites has been studied using reactivity descriptors based on a local hard–soft acid–base (HSAB) concept. We have calculated the `local softness' ...

In this paper we relate the change of chemical hardness and potential with the binding energies as the chemical binding takes place. We use a simple model to demonstrate that the hardness change is not only related to the ...

Full profiles of the components (positive and negative) of density functional reactivity theory (DFRT) based stabilization energy with respect to the amount of charge transfer (ΔN) are investigated on three different ...

In the present article (experimental as well theoretical) the relative yields of cyclic (O,O), (S,S), (S,O), and (S,N) acetals, formed from p-(NO2)C6H4CHO and p-(OH)C6H4CHO, are compared. Atomic charges, global electrophilicity ...

Stabilization energy, as proposed by Parr and Pearson (J. Am. Chem. Soc., 1983, 105, 7512) is decomposed into fragments. When the donor is not a perfect one and both the donor and the acceptor are ordinary organic molecules ...

In this paper, for the first time we have correlated the hardness (η), softness (s), and polarizability (P) with the electronegativity and the distortion (ΔR) of a single bond in a complex polyatomic system. The study also ...

In the present study some new insights are put into one of the major concern of cisplatin therapy and that is on the reduction of various cytotoxic and nephrotoxic side-effects of cisplatin analogues in cancer treatment. ...

Ligand H3SamiMixed(tBu) was composed of two different compartments, a redox-active 2-aminophenol and a salen salicylidene. Both compartments were linked via a benzyl linker. The ligand reacted with CuCl2·2H2O under air in ...

Luminescent materials have great potential in diverse applications in their solid state. Because these materials are subject to the aggregation-caused quenching (ACQ) effect, increasing attention is focused on synthesizing ...