First‐Principles Study of the Electronic Properties of Hachimoji‐<scp>DNA</scp> Bases

ABSTRACT Synthetic nucleobases, such as Hachimoji‐DNA, hold promise for advancing molecular electronics due to their electronic properties. This study investigates the electronic characteristics of Hachimoji‐DNA nucleobases, focusing on their ionization potentials and transmission properties and how these compare with conventional DNA bases. Computational methods, primarily B3LYP/6‐31++G(d,p), were employed to determine ionization energies. The results demonstrate the potential of Hachimoji‐DNA to expand the scope of sequence selection for nucleic acid‐based electronic devices, highlighting its adaptability and unique electronic behavior. These insights contribute to a deeper understanding of synthetic biomolecules in electronics, laying the groundwork for future exploration of their role in molecular electronics.