Comparative study of semi empirical calculations of energies and densities of frontier orbitals of Lewis acids and bases

Author(s): R.N.Verma, V.H.Chaudhary, P.P.Singh

Energies and densities of certain Lewis acids and bases have been evaluated by semi empirical methods. AM1, PM3 and PM5, on CACHe Software. The energy values have been mainly used to prepare the scale of hardness, and density values for identifying sites in different compounds. The metal-ligand interaction and the stability of metal-ligand bond have been studied with the help of LUMO density values of acceptermolecules and HOMO density values of donor molecules. The stability of metal ligand bond has also been related with transfer of charge N and lowering of energy E on complex formation.

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