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  • Title: Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101.
    Author: Che M, Gao YJ, Zhang Y, Xia SH, Cui G.
    Journal: Phys Chem Chem Phys; 2018 Feb 28; 20(9):6524-6532. PubMed ID: 29446425.
    Abstract:
    Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties. However, the origin of its photostability is still elusive. In this work, we have systematically investigated the photodynamics of PY101 by performing combined electronic structure calculations and trajectory-based nonadiabatic dynamics simulations. On the basis of the results, we have found that upon photoexcitation to the S1 state, PY101 undergoes an essentially barrierless excited-state intramolecular single proton transfer generating an S1 keto species. In the keto region, there is an energetically accessible S1/S0 conical intersection that funnels the system to the S0 state quickly. In the S0 state, the keto species either goes back to its trans-enol species through a ground-state reverse hydrogen transfer or arrives at the cis-keto region. In addition, we have found an additional excited-state decay channel for the S1 enol species, which is directly linked to an S1/S0 conical intersection located in the enol region. This mechanism has also been confirmed by our dynamics simulations, in which about 54% of the trajectories decay to the S0 state via the enol S1/S0 conical intersection; while the remaining ones employ the keto S1/S0 conical intersection. The gained mechanistic information helps us understand the photostability of the PY101 chromophore and its variants with the same molecular scaffold.
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