THEORETICAL STUDY OF THE INTERACTION BETWEEN PENICILLAMINE WITH ZEOLITE

Adsorption of Penicillamine on the zeolite has been investigated using 3T cluster models at the B3LYP/cc-pVTZ level of theory. The local reactivity of the Penicillamine and zeolitewere studied in terms of Fukui functions in the framework of DFT. Furthermore the electron density(), Laplacian of electron density (2) and energy density (H) estimated by QTAIM calculations, showed the nature of Penicillamine…zeolite interactions

کلیدواژه ها:

Penicillamine ، nanocrystalline zeolite ، Drug delivery ، QTAIM ، Fukui function