In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …

Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

Conceptual density functional theory provides a method for analyzing the chemical reactivity
in terms of different global reactivity descriptors including electrophilicity and their local …

Activation of the carbon dioxide molecule was achieved using bicyclic amidines (DBU,
PMDBD, and DBN). The solution reaction of CO2 with amidines yielded the corresponding …

Six new lead coordination polymers, namely,[Pb (INO) 2]· 3H2O (1),[Pb (INO) 2· NO3·
H2O](2),[Pb (INO)· Cl](3), Na1. 5 [Pb2 (INO) 5]· 0.5 NO3 (4),[Pb3 (NNO) 4·(NO3) 2· H2O](5) …

Ayers, Parr, and Pearson recently showed that insight into the hard/soft acid/base (HSAB)
principle could be obtained by analyzing the energy of reactions in hard/soft exchange …

Popular qualitative chemical concepts such as electronegativity [1] and hardness [2] have
been widely used in understanding various aspects of chemical reactivity. A rigorous …

By computing the electron-transfer energies for two million simulated double acid–base
exchange reactions, we assess the reliability of the global hard–soft acid–base (HSAB) …