A new equation for calculation of chemical hardness of groups and molecules

Abstract

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 hardness is proposed. Following the equation for atomic hardness which is based on charges, ionisation energies and electron affinities of atoms, a new equation is obtained for the calculation of the chemical hardness of groups and molecules using the atomic hardness equation and the principle of chemical hardness equalisation. Molecular chemical hardness may be calculated using α and β parameters of atoms in a molecule or group through the use of the obtained molecular hardness equation. Furthermore, the advantage of this equation over other equations in the literature is that using this equation the chemical hardness of the charged groups and molecules can also be calculated. Besides, the relationship between molecular hardness and charge of molecule is examined using the results obtained from the new molecular hardness equation, and the partial charges of atoms in molecules are calculated with the help of derived equations.

Keywords:

• chemical hardness
• a new molecular hardness equation
• DFT (density functional theory)
• a new atomic hardness definition

Acknowledgements

We thank Cumhuriyet University's Department of Chemistry for their support.