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

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 B۳lyp/۶-۳۱G*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.

adenine, Fullerenes, NBO, NMR, IR