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  • Title: Quantum dynamics study of the excited-state double-proton transfer in 2,2'-bipyridyl-3,3'-diol.
    Author: Gelabert R, Moreno M, Lluch JM.
    Journal: Chemphyschem; 2004 Sep 20; 5(9):1372-8. PubMed ID: 15499853.
    Abstract:
    Density functional theory and quantum dynamics simulations have been used to study the double-proton transfer reaction in 2,2'-bipyridyl-3,3'-diol in the first singlet excited electronic state. This process is experimentally known to be branched: It consists of a fast, concerted reaction mechanism (tau approximately 100 fs) and a stepwise reaction mechanism [with a fast initial step (tau approximately 100 fs) and a slower final step (tau approximately 10 ps)]. Quantum dynamics simulations on a two-dimensional model reveal that the concerted reaction occurs despite the nonexistence of a concerted reaction path, but they fail to explain the relative slowness of the stepwise mechanism. A qualitative simulation using a three-dimensional model suggests that internal vibrational relaxation (IVR) might be the reason why the second stage of the stepwise mechanism is so slow.
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