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Journal Article

Theoretical Studies on Isomerization Mechanism of the ortho-Green Fluorescent Protein Chromophore

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Liao,  Rong-Zhen
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Ai, Y.-J., Fang, W.-H., Liao, R.-Z., & Luo, Y. (2012). Theoretical Studies on Isomerization Mechanism of the ortho-Green Fluorescent Protein Chromophore. Physical Chemistry Chemical Physics, 14(38), 13409-13414. doi:10.1039/c2cp41959a.


Cite as: https://hdl.handle.net/11858/00-001M-0000-000E-ED45-C
Abstract
We present a systematic theoretical investigation on the overall ground state and excited-state isomerization reaction mechanism of ortho-green fluorescent protein chromophore (o-HBDI) using the density functional theory and the multireference methods. The calculated results and subsequent analysis suggest the possible isomerization mechanism for o-HBDI. By comparison with experimental observation and detailed analysis, it is concluded that as initiated by the excited-state intramolecular proton transfer reaction, the conical intersection between the ground state and the excited state along the C4–C5 single-bond rotational coordinate is responsible for the rapid deactivation of o-HBDI.