Hierarchical Equations of Motion Simulation of Temperature-Dependent Two-Dimensional Electronic Spectroscopy of the Chlorophyll a Manifold in LHCII.,Chemistry - An Asian Journal

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Hierarchical Equations of Motion Simulation of Temperature-Dependent Two-Dimensional Electronic Spectroscopy of the Chlorophyll a Manifold in LHCII.
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2020-05-12 , DOI: 10.1002/asia.202000467
Xuan Leng ₁ , Thanh Nhut Do ₁ , Parveen Akhtar _{1,

2,

3} , Hoang Long Nguyen ₁ , Petar H Lambrev ₂ , Howe-Siang Tan ₁

Affiliation

We simulated two‐dimensional electronic spectra (2DES) of the chlorophyll a manifold of light‐harvesting complex II (LHCII) at various temperatures (77, 110, 150, 190, 230, 273, and 293 K) using the hierarchical equations of the motion‐phase matching approach. We confirm the main excitation energy transfer pathways assignments within the chlorophyll a manifold of LHCII measured in a recent work (J. Phys. Chem. B 2019, 123, 6765–6775). The calculated transfer rates are also in general agreement with the measured rates. We also provided theoretical confirmation for the experimental assignments, as uphill and downhill energy transfer processes, of 2D spectral features that were reported in recent experimental reports. These temperature‐dependent features were also ascertained to follow the detailed‐balance principle.

中文翻译：

LHCII中叶绿素流形的温度相关二维电子光谱运动模拟的分层方程。

我们使用叶绿素的层次方程模拟了在不同温度（77、110、150、190、230、273和293 K）下叶绿素a的光收集复合体II（LHCII）的流形的二维电子光谱（2DES）。运动相位匹配方法。我们确认了叶绿素a中主要的激发能传递途径分配在最近的工作中测定了LHCII的多态性（J. Phys。Chem。B 2019，123，6765–6775）。计算的传输速率也与测得的速率基本一致。我们还为最近的实验报告中报告的2D光谱特征的上，下坡能量传递过程的实验分配提供了理论上的确认。还确定了这些与温度相关的功能，以遵循详细的平衡原理。

更新日期：2020-07-01

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