The IR spectrum of a charge transfer (CT) excited electronic state in DNA has been computed for the first time, enabling assignment of the long-lived component of the transient IR spectrum of a d(AT)9 single strand to an A → T CT state. Experimentally, the CT state lifetime is much shorter than in the double strand, and our calculations explain this result using Marcus Theory.
L. Martinez-Fernandez, Y. Zhang, K. de La Harpe, A. A. Beckstead, B. Kohler and R. Improta, Phys. Chem. Chem. Phys., 2016, 18, 21241 DOI: 10.1039/C6CP04550B
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