Molecular Electronic Excitation and Minimum Electrophilicity Principle

Abstract

The rationality of the minimum electrophilicity principle (MElP) as a companion of minimum polarizability principle (MPP) and maximum hardness principle (MHP) is studied for simple molecules. Two types of excitations, namely vertical and adiabatic, are considered. Processes involving conservation and change in spin multiplicity are included during excitation. The general trend is that the molecules are less electrophilic in the ground state than those in the corresponding excited states. It is found that adiabatic excitation validates the principle even for the triplet ground state molecules undergoing an excitation where spin multiplicity gets altered.