investigation of fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with nmr parameters

investigation of fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with nmr parameters

in this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. nmr calculations 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.