DFT Based Calculations Of Energies And Densities Of Frontier Orbital Of Lewis Acids And Lewis Base And Their Interaction

Author(s): P.P.Singh, S.Saxena, AbhaySrivastava, J.K.Singh

Energies and densities of number of metal halides and organic bases have been evaluated by DFT-PW 91 method, in conjunction with DZVP basis on Cache pro software. The energy values have mainly been used to prepare scale of hardness of metal halides and organic bases. The density values have been used to identify the reactive sites in different molecules. The metal ligand interaction and the stability of metal-ligand bond have been studied with the help of LUMO density values of acceptor and HOMO density values of donor molecules. The stability has been expressed by the difference in two densities by LH in non transition metal halides and by LH+IP in transition metal halides. The stability of metal-ligand bond has also been related with transfer of charge DN and lowering of energy DE. The results obtained by DFT calculations are well related with the result obtained by Klopman equation.

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