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A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity
(ELSEVIER SCIENCE BV, 2015)
In particular, in organic chemistry, the electronegativity of functional groups are taken into consideration significantly to predict reaction mechanism and to explain inductive effects of functional groups. In the present ...
A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness
(AMER CHEMICAL SOC, 2015)
This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ...
A new method for calculation of molecular hardness: A theoretical study
(ELSEVIER SCIENCE BV, 2015)
The chemical hardness introduced by Pearson in 1960s is an extremely useful theoretical descriptor. It is apparent that principles such as hard and soft acids and bases (HSAB) and maximum hardness principle (PMH) related ...
A new equation for calculation of chemical hardness of groups and molecules
(TAYLOR & FRANCIS LTD, 2015)
Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important applications in chemistry. In this study, an equation for atomic ...