Probing microhydration effect on the electronic structure of the GFP chromophore anion. Photoelectron spectroscopy and theoretical investigations

Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, Shihu; Shelton, William A.; Kowalski, Karol; Wang, Xue B.

doi:10.1063/1.4936252

Title: Probing microhydration effect on the electronic structure of the GFP chromophore anion. Photoelectron spectroscopy and theoretical investigations

Journal Article · Mon Dec 14 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4936252· OSTI ID:1229926

Bhaskaran-Nair, Kiran ^[1]; Valiev, Marat ^[2]; Deng, Shihu ^[3]; Shelton, William A. ^[1]; Kowalski, Karol ^[2]; Wang, Xue B. ^[3]

Louisiana State Univ., Baton Rouge, LA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Atmospheric Science and Global Change Div. (ASGC)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

The photophysics of Green Fluorescent Protein (GFP) chromophore is critically dependent on its local structure and on its environment. Despite extensive experimental and computational studies, there remain many open questions regarding the key fundamental variables that govern this process. One outstanding problem is the role of autoionization as a possible relaxation pathway of the excited state under different environmental conditions. This issue is considered in our work through combined experimental and theoretical studies of microsolvated clusters of the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI⁻), an analog of GFP chromophore. Through selective generation of microsolvated structures of predetermined size and subsequent analysis of experimental photoelectron spectra by high level ab-initio methods we are able to precisely identify the structure of the system, establish the accuracy of theoretical data, and provide reliable description of auto-ionization process as a function of hydrogen-bonding environment. Our study clearly illustrates the first few water molecules progressively stabilize the excited state of the chromophore anion against the autodetached neutral state, which should be an important trait for crystallographic water molecules in GFPs that has not been fully explored to date.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830; AC06.76RLO-1830; SC0012432

OSTI ID:: 1229926

Alternate ID(s):: OSTI ID: 1228439

Report Number(s):: PNNL-SA-113513; 48585; KC0301050; KC0301050

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 22; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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