Abstract

Objective: Based on the findings that the Conceptual Density Functional Theoretical descriptors have applications in the real world of chemistry and physics, in this paper, we applied the said descriptors to evaluate some very important atomic and molecular properties.

Method: We proposed the methods of calculation of equalized molecular electronegativity, equalized molecular electrophilicity, and equalized molecular nucleophilicity.

Conclusion: We computed the equalized molecular electronegativity and equalized molecular nucleophilicity of some heteronuclear diatomics under the assumption of charge equalization during molecule formation and by combining an electrostatic theorem and Conceptual DFT.

Keywords: KS-DFT, CDFT, reactivity descriptors, equalization, bond moment, bond length.

Graphical Abstract