A New Model of Atomic Nucleophilicity Index and Its Application in the Field of QSAR

Abstract

A new ansatz is suggested for computing the atomic nucleophilicity index (N) for atoms of 103 elements of the periodic table resting upon the mutual action of two periodic properties, atomic polarizability (α) and effective nuclear charge (Zeff). The effectiveness of the model is illustrated by the explicit periodic behaviour. In addition, molecular nucleophilicity (NAM) is being proposed as an arithmetic mean of the atomic nucleophilicities of the constituent atoms of the given molecule. Due to the nonexistence of a benchmark for atomic nucleophilicity, molecular nucleophilicity index is evaluated and a comparative analysis is made with the existing data as a validity test. Furthermore, computed density functional theory (DFT) based reactivity descriptor, viz. atomic nucleophilicity index, have been employed to construct a quantitative structure–activity relationship (QSAR) model, using regression analysis, to study the biological activities of testosterone derivatives.