@article { author = {shamsabadi, leila}, title = {Investigation of Fullerene Effect on Reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR Parameters}, journal = {International Journal of New Chemistry}, volume = {2}, number = {4}, pages = {79-82}, year = {2015}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2015.37054}, abstract = {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.}, keywords = {2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid,Fullerenes,Chemical potential,Nano drug carriers}, url = {https://www.ijnc.ir/article_37054.html}, eprint = {https://www.ijnc.ir/article_37054_46d9ebf7107d2b75da5cebecf09456e2.pdf} }