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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Photodetachment from the Green Fluorescent Protein Chromophore
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On the Photodetachment from the Green Fluorescent Protein Chromophore

机译：关于从绿色荧光蛋白发色团的光分离

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Motivated by the discrepancies in recent experimental and theoretical studies of photodetachment from isolated model chromophores of the green fluorescent protein (GFP), this study reports calculations of the electron detachment energies and photoelectron spectra of the phenolate and deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone (HBDI) anions. The spectra were computed using double-harmonic parallel normal mode approximation. High-level coupled-cluster methods as well as density functional theory were used to compute vertical and adiabatic detachment energies of the phenolate anion serving as a model system representing anionic GFP-like chromophores (HBDI). The benchmark calculations reveal that the basis set has significant effect on the computed detachment energies, whereas the results are less sensitive to the level of electron correlation treatment. At least aug-cc-pVTZ basis set is required. The best ωB97X-D and CCSD(T) estimates of phenolate’s adiabatic detachment energy are 2.12 and 2.19 eV; these values are very close to the experimental value, 2.253 eV [Gunion et al. Int. J. Mass Spectrom. Ion Proc. 1992, 117, 601]. The best estimate of the vertical detachment energy of deprotonated HBDI is 2.76 eV, which supports bound character of the bright excited state in the Franck?Condon region. The most intense transition in the computed photoelectron spectra of both phenolate and deprotonated HBDI is the 0?0 S_0?D_0 transition, which is 0.11 eV below vertical detachment energy. Therefore, the position of the maximum of the photoelectron spectrum does not represent vertical detachment energy, and the direct comparison between theory and experiment must involve spectrum modeling.
机译：受近期从绿色荧光蛋白（GFP）分离的模型发色团进行光解离的实验和理论研究的差异的影响，本研究报告了酚盐和去质子化的对羟基苯二甲基-2,3-的电子解离能和光电子能谱的计算。二甲基咪唑啉酮（HBDI）阴离子。使用双谐波平行法线模式近似计算光谱。高级耦合聚类方法以及密度泛函理论被用于计算酚盐阴离子的垂直和绝热脱离能，作为代表阴离子类GFP生色团（HBDI）的模型系统。基准计算表明，基集对计算的脱离能有显着影响，而结果对电子相关处理的水平不太敏感。至少需要aug-cc-pVTZ基集。酚盐的绝热脱离能的最佳ωB97X-D和CCSD（T）估计为2.12和2.19 eV。这些值非常接近实验值2.253 eV [Gunion等。诠释J.质谱。离子处理1992，117，601]。脱质子化的HBDI的垂直脱离能的最佳估计为2.76 eV，这支持了Franck？Condon地区明亮激发态的束缚特征。酚盐和去质子化的HBDI的计算电子光谱中最强烈的跃迁是0→0 S_0→D_0跃迁，比垂直脱离能低0.11 eV。因此，光电子光谱最大值的位置不代表垂直脱离能，理论与实验之间的直接比较必须涉及光谱建模。

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