Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods

Motivated by the use of chitosan (Ch), and cellulose acetate (AC) as organic matrices in several therapeutic drugs, a theoretical study has been elaborated through density functional theory method (DFT) to investigate interaction mechanism between two essential ions for human body Ca2+, K+ (AC). Many physical chemical aspects have carried out after achievement structural optimization. This involves parameters, molecular electrostatic potential (MEPs), energy, reactivity indexes, frontier orbitals (FMOs), quantum atoms molecules (QTAIM) analysis, non-covalent (NCI) analysis. The results FMOs, MEPs, index studies revealed that site can be predicted. calculation electron energies shows those interact with matrix AC Ch. Concretely, Ca2+ ion interacted efficiently matrix. analysis show Ch appear spontaneously (?G < 0) while >0) requires more energy occur. Finally, QTAIM data indicates interactions AC-ions Ch-ions are presenting an character.