Abstract
The H/D isotope effect on adenine(A)–thymine(T) DNA base pair has been analyzed at Hartree–Fock/3-21G** level of multi-component molecular orbital (MC_MO) method, which can directly take account of the quantum effect of proton/deuteron. The difference of quantum nature between proton and deuteron in A–T base pair causes the geometric isotope effect (GIE) on the backbone structure of respective monomers, as well as the hydrogen-bonded structure (primary and secondary GIEs). Our MC_MO results clearly suggest the importance of the quantum nature in hydrogen-interacting systems.
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