In this study, the impacts of the estereoelectronic effect associated with donor-acceptor electron delocalization, dipole-dipole interactions on the structural, electron and reactivity properties of procarbozine anticancer drug with PEG-modified cellulose was studied based on the Density Functional Theory (DFT) calculations by using the B3LYP/6-31G* level of theory. Frequency calculations are used to determine structural characterization and thermodynamic functions and IR spectrums during the adsorption reactions in both gas and water phases. In order to investigation of chemical behavior of procarbozine anticancer drug in interaction with PEG-modified cellulose the total electronic energy, dipole moment, molecular orbital energies, LUMO-HOMO energy bond gaps (Eg) and Adsorption energies (EAd) during the absorption process was calculated and evaluated
Modified cellulose,Slow-release pharmaceutical systems,Procarbazine,Quantum mechanicalcalculations,Density functional theory,Thermodynamic functions
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