The experimental hardness and electronegativity of the purines and pyrimidines in DNA and RNA supported by the AM1 calculation of the electron affinities and ionization potentials

The ionization potential and electron affinities of the purines and pyrimidines in DNA and RNA were calculated with the AM1 semiempirical method. The values support the experimental values. The electron affinities are significant, and positive, such that donor-acceptor interactions can, and indeed should play a role in the stacking of bases in nucleic acids. Based on the confirmation of the experimental values by the theoretical calculations, reliable values of the experimental hardness and electronegativity were calculated. (C) 1995 Academic Press, Inc.