Electronic structures of several neutral and protonated adenine tautomers were calculated using the CNDO/2 and MINDO methods. Substantial changes in net atomic charges and σ and π charge distributions and large increases in ionization potentials were noted upon protonation. The effect of protonation on base-base interactions was qualitatively evaluated taking into account monopole-monopole, monopole-induced dipole, and dispersion terms.
ASJC Scopus subject areas
- Colloid and Surface Chemistry