Abstract
Quantum chemical calculations were carried out to study the electronic structure and stability of adenine thymine and the rare tautomer of adenine thymine base pairs along with their Cu2+ complexes and their interactions with AlN-modified fullerene (C58AlN) using Density Functional Theory (B3LYP method). Since, these two forms of base pairs and their Cu2+ complexes have almost similar electronic structures, their chemical differentiation is an extremely difficult task. In this investigation, we have observed that AlN-doped Co could be used as a potentially viable nanoscale sensor to detect these two base pairs as well as their Cu2+ complexes.