An FSGO based Electronegativity Scale invoking the Electrophilicity Index
Dimple Kumari, Saloni Saloni, Hiteshi Tandon, Martín Labarca, Tanmoy Chakraborty · ChemistrySelect · 2022
Abstract Electronegativity is an important chemical construct that plays a pivotal role to explain several chemical, biochemical and physicochemical phenomena. The study of this periodic descriptor is still considered an active domain of research, and a number of scientists are involved to propose different scales of electronegativity based on experimental findings and theoretical concepts. In this study, we have proposed a model to compute atomic electronegativity values of 103 elements based on the Floating Spherical Gaussian Orbital approach invoking the atomic electrophilicity index as a descriptor. The computed electronegativity scale observes the periodic trend and justifies many chemical phenomena. Molecular electronegativity values have also been computed using the computed atomic electronegativity data and utilized to justify the Electronegativity Equalization Principle. In order to validate our proposed model, internuclear bond distances for some molecules have been deduced in terms of our computed atomic electronegativity data. A strong correlation with experimental counterparts proves the efficacy of our proposed model.