Abstract
•DFT calculations have been performed on adenine and its rare tautomer Cu2+ complexes.•Interaction of A-Cu2+ and rA-Cu2+ complexes with AlN modified fullerene (C60) have been studied briefly.•It is found that AlN modified C60 could be used as a nanoscale sensor to detect these two A-Cu2+ and rA-Cu2+ complexes.
In the present study, quantum chemical calculations were carried out to investigate the electronic structures and stabilities of adenine and its rare tautomer along with their Cu2+ complexes. Density Functional Theory (B3LYP method) was used in all calculations. The two Cu2+ complexes of adenine have almost similar energies and electronic structures; hence, their chemical differentiation is very difficult. For this purpose, interactions of these complexes with AlN modified fullerene (C60) have been studied. Theoretical investigations reveal that AlN-doped C60 may serve as a potentially viable nanoscale sensor for detection of the two Cu2+ complexes of adenine.