Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

Authors

  • You Lu,

    1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2996
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  • Dr. Zhenggang Lan,

    Corresponding author
    1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2996
    • Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2996
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  • Prof. Dr. Walter Thiel

    Corresponding author
    1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2996
    • Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 208-306-2996
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  • We are grateful to Dr. Mario Barbatti and Dr. Eduardo Fabiano for valuable discussions and to Dr. Tell Tuttle for his help in setting up the QM/MM calculations.

Abstract

original image

Distinct fates: For adenine in (dA)10, the internal conversion to the ground state is dominated by an S0/S1 conical intersection with a strong out-of-plane deformation of the amino group (left). In (dA)10⋅(dT)10, this channel is suppressed by adenine–thymine hydrogen bonding (right). The excited-state lifetimes of adenine are computed to be ten times longer in DNA strands than in vacuo or in water.

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