NEW METHOD FOR THE CALCULATION OF BOND NATIVE POLARITY USING MOLECULAR ELECTRONIC-ENERGY

A procedure for the calculation of atomic and molecular electronic energy is described. The calculated energies of some example molecules are compared with either ab initio or semiempirical results. The calculation of electronic energies is used inside a different procedure to evaluate the native polarities of strategic bonds of organic molecules; the corresponding algorithm is described, and some examples of its application are reported. The results are compared with those obtained by a previously described approach and with usual chemical reactivity. Differences and improvements introduced by the present method are discussed.