A scale of absolute hardness based on the conjoint action of other properties
- 14 October 2021
- journal article
- research article
- Published by Taylor & Francis Ltd in Molecular Physics
- Vol. 120 (4)
- https://doi.org/10.1080/00268976.2021.1992521
Abstract
The hardness of an atom is an important atomic parameter. The present work offers an ansatz to compute absolute hardness (η) based on the conjoint action of three periodic properties, namely effective nuclear charge, electronegativity and radii of atoms of 103 elements of the periodic table. The present computation involves a statistical regression analysis. The new hardness values follow all the sine qua non of periodic property and include relativistic effects. Our computed data runs hand in hand with some popular existing hardness scale. Also, Hardness Equalization Principle is satisfactorily established through our computed molecular hardness. GRAPHICAL ABSTRACTThis publication has 34 references indexed in Scilit:
- Relativistic Effects in Chemistry: More Common Than You ThoughtAnnual Review of Physical Chemistry, 2012
- Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptorsInternational Journal of Quantum Chemistry, 2009
- Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic RadiiInternational Journal of Molecular Sciences, 2002
- Recent advances in the concept of hard and soft acids and basesJournal of Chemical Education, 1987
- Geometric mean principle for hardness eualization: a corollary of Sanderson's geometric mean principle of electronegativity equalizationThe Journal of Physical Chemistry, 1986
- Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120Atomic Data and Nuclear Data Tables, 1973
- Inhomogeneous Electron GasPhysical Review B, 1964
- A Semiempirical Treatment of Molecular Structures. I. Electronegativity and Atomic TermsJournal of the American Chemical Society, 1964
- Hard and Soft Acids and BasesJournal of the American Chemical Society, 1963
- Molecular Compounds and their Spectra. IIJournal of the American Chemical Society, 1952