quantum chemistry studies on reactivity of the 2-amino-3-(3,4-dihydroxyphenyl)propanoic aciddrug linked to to c60

quantum chemistry studies on reactivity of the 2-amino-3-(3,4-dihydroxyphenyl)propanoic aciddrug linked to to c60

in this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (μ ), chemical hardness (η), thermodynamic properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. in another part, the core and the valence electrons of atoms were compared. this drug as a major therapeutic category is antidepressant drug. in this study of fullerenes, we used nano drug carriers. the data in tables and graphs and shapes were compared and discussed.