Theoretical study of the properties of adenine amino acid tetomers with C60

Author

Department of Education and training, District One, Shahr-E-Rey, Tehran, Iran.

Abstract

In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ), chemical hardness (η) , Energy Gap, Chemical Hardness, Chemical Potential, Dipole moment parameters between Adenine tautomers and their fullerene derivatives were calculated .This organic base as a chemical component of DNA and RNA plays an important role in our body. In this study of fullerenes, we used a nano carrier. The data in tables and graphs and shapes were compared and discussed.

Keywords