Novel H-bonded base pairs as potential repeat units for information-bearing macromolecular duplexes: A B3LYP/6-31G∗ search

Five sets of three to four six-membered nitrogenous bases each are taken here to study their potential for forming two H-bonded base pairs which qualify as mimics of the DNA base pairs. Out of the possibilities thus tested, only one set - comprised of pyrimidine base units - satisfies the prescribed criteria and may be put forward as a good candidate to yield repeat units for designing these synthetic information-bearing macromolecular duplexes.