Theoretical Study of the Dynamic and Electronic Behavior Letrozole Nanoparticles Loading on Poly 2-Ethyl-2-Oxazoline Surface

In this study, the interaction of letrozole C17H11N5 and polymer poly 2-ethyl-2-oxazoline C31H58N6O7 was theoretically investigated. Effects of Electronic Asymmetry and Bipolar-Bipolar Interactions on Structural Properties and Letrozole Drug Responsiveness in the Presence of Polymer 2-Ethyl-2-Oxazoline Using DFT Density Functional Theory in Quantum Mechanics Computational theoretical levels of B3LYP and basic series 6-31G were studied in gas phase and water solution. Thermodynamic functional analysis indicate that the relative energies ΔE, free Gibbs energies ΔG and enthalpies ΔH are negative for system but the calculated entropies ΔS are Positive, suggesting thermodynamic favorability for covalent attachment of Letrozole on polymer and this results confirm the structural stability of the Letrozole -PEOZ in both gas and solvent phases. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO analysis. These methods are used to determine structural characterization PEOZ during the adsorption reactions in the gas phase. In order to investigation of conductivity and electronic properties of PEOZ in the reaction with Letrozole, the total electronic energy, dipole moment, orbital energies, charge density, density of state DOS, LUMO-HOMO energy bond gaps, Adsorption energies EAd, the global index includes hardness η, electronegativity χ, electrophilicity index w, chemical softness S and electronic chemical potential μ were calculated. In the following, the results of IR drug, polymer and drug-polymer complex spectra were examined and the observed convergence between experimental and theoretical data indicates the accuracy of the calculations and the theoretical method can be cited as a valid method.