A New Scale of the Electrophilicity Index Invoking the Force Concept and Its Application in Computing the Internuclear Bond Distance

Аннотация

The prediction of the nature of a reactivity descriptor is of paramount importance to theoretical chemists and thus, much work has been carried out in this area. The electrophilicity index (ω), an important theoretical construct of chemistry, is a measure of the electron acceptor affinity to gain an additional electronic charge from the environment. It is quantified in terms of the maximum energy stabilization in species, which arises due to accepting a charge. The electrophilicity concept is being extensively used in modern chemistry, although the finest measurement scale of the electrophilicity index is yet to be designed. In this study, a new scale of the electrophilicity index invoking the force concept based on the effective nuclear charge (Z_eff) and absolute atomic radii (r) is proposed for 97 elements of the periodic table, which is determined through the regression analysis. The computed data follows the periodicity very well satisfying the sine qua non of the standard scale of the electrophilicity index. The electrophilicity equalization principle is also established in terms of the computed data. To test the model in the real field, the internuclear bond distance of some molecules is calculated in terms of the computed electrophilicity index. A comparative study of the theoretical vis-à-vis experimental internuclear bond distance reveals the efficacy of the proposed scale.