Quantum Chemistry Studies on Reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Acid Drug Linked to to C60

Firoozeh, Marjan

doi:10.22034/ijnc.2016.34982

Quantum Chemistry Studies on Reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Acid Drug Linked to to C60

Document Type : Research Paper

Author

Marjan Firoozeh

Department of Chemistry, Faculty of Sciences, University of Qom, Qom, Iran.

https://doi.org/10.22034/ijnc.2016.34982

Abstract

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.

Keywords

2-amino-3-(3

4-dihydroxyphenyl)propanoic aciddrug

Fullerenes

Chemical potential

Nano drug carriers

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