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- W2024134209 abstract "Photoinduced processes in the Watson–Crick guanine–cytosine base pair are comprehensively studied by means of long-range corrected (LC) TDDFT calculations of potential energy profiles using the LC-BLYP and CAM-B3LYP functionals. The ab initio CC2 method and the conventional TDDFT method with the B3LYP functional are also employed to assess the reliability of the LC-TDDFT method. The present approach allows us to compare the potential energy profiles at the same computational level for excited-state reactions of the base pair, including single and double proton transfer between the bases and nonradiative decay via ring puckering in each base. In particular, long-range correction to the TDDFT method is critical for a qualitatively correct description of the proton transfer reactions. The calculated energy profiles exhibit low barriers for out-of-plane deformation of the guanine moiety in the locally-excited state, which is expected to lead to a conical intersection with the ground state, as well as for single proton transfer from guanine to cytosine with the well-known electron-driven proton transfer mechanism. Thus the present results suggest that both processes can compete in hydrogen-bonded base pairs and play a significant role in the mechanism of photostability." @default.
- W2024134209 created "2016-06-24" @default.
- W2024134209 creator A5034117852 @default.
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- W2024134209 date "2012-01-01" @default.
- W2024134209 modified "2023-09-23" @default.
- W2024134209 title "Photoreaction channels of the guanine–cytosine base pair explored by long-range corrected TDDFT calculations" @default.
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- W2024134209 doi "https://doi.org/10.1039/c2cp23867e" @default.
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