Computation of the dipole moment of some heteronuclear diatomic molecules in terms of the revised electronegativity scale of Allred and Rochow

Abstract

KEYWORDSRecently we have calculated the electronegativity of 103 elements of the periodic table relying upon the basic approach of Allred and Rochow. We carefully allayed the dimensional mismatch seemingly prevalent in all previous calculations so that the computed electronegativity is in its proper force dimension. Since the electronegativity is neither a physical observable nor a quantum mechanically determinable quantity, there is no benchmark to perform any validity test of any scale of electronegativity. The descriptors of the real world such as charge distribution, bond energies, bond polarities and the dipole moments, force constants, atomic polar tensor and internuclear distances can be conceived in terms of electronegativity. Since the scale of Allred and Rochow is extremely popular among the scales of electronegativity, we have performed a validity test of the newly modified scale by calculating the dipole moments of as many as 48 molecules of widely diverse nature using the electronegativity values computed by us. The comparative study of computed dipole moments vis-à-vis the available experimental dipole moments of the corresponding molecules reveals that the present scale of electronegativity can be used realistically in representing the physical descriptors like charge distribution and dipole moments of molecules. ElectronegativityScale of Allred and Rochow Polarity of molecules Dipole Moment Bond component of dipole moment