LH2嗜酸Rhodoblastus acidophilus光收集复合物B800部分细菌叶绿素a光学特性的时变dft研究

IF 4.1 3区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Photochemistry and Photobiology A-chemistry Pub Date : 2025-05-09 DOI:10.1016/j.jphotochem.2025.116489

E.A. Kovaleva , L.V. Begunovich , M.M. Korshunov

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引用次数: 0

摘要

采用基于时间依赖密度泛函理论的方法研究了嗜酸红母犀（Rhodoblastus acidophilus）光收集复合物2 (LH2) B800部分及其组成细菌叶绿素a分子的光吸收。我们证明了B800 LH2部分的光学特性不应该归因于颜料的结构组织，因为邻近分子之间的相互作用没有产生任何相当大的影响。此外，发现时间依赖程序本身对于细菌叶绿素a吸收光谱的正确描述至关重要。

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Time-dependent DFT-based study of bacteriochlorophyll a optical properties within the B800 part of LH2 Rhodoblastus acidophilus light-harvesting complex

Optical absorption of B800 part of Rhodoblastus acidophilus light-harvesting complex 2 (LH2) and its constituent bacteriochlorophyll a molecule was studied using time-dependent density functional theory-based approaches. We proved the absence of any sizable effects originating from the interaction between adjacent molecules, thus optical features of B800 LH2 part should not be attributed to the structural organization of pigments. In addition, time-dependent procedure itself was found to be crucial for the correct description of bacteriochlorophyll a absorption spectrum.

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来源期刊

Journal of Photochemistry and Photobiology A-chemistry 化学-物理化学

CiteScore

7.90

自引率

7.00%

发文量

580

审稿时长

48 days

期刊介绍： JPPA publishes the results of fundamental studies on all aspects of chemical phenomena induced by interactions between light and molecules/matter of all kinds. All systems capable of being described at the molecular or integrated multimolecular level are appropriate for the journal. This includes all molecular chemical species as well as biomolecular, supramolecular, polymer and other macromolecular systems, as well as solid state photochemistry. In addition, the journal publishes studies of semiconductor and other photoactive organic and inorganic materials, photocatalysis (organic, inorganic, supramolecular and superconductor). The scope includes condensed and gas phase photochemistry, as well as synchrotron radiation chemistry. A broad range of processes and techniques in photochemistry are covered such as light induced energy, electron and proton transfer; nonlinear photochemical behavior; mechanistic investigation of photochemical reactions and identification of the products of photochemical reactions; quantum yield determinations and measurements of rate constants for primary and secondary photochemical processes; steady-state and time-resolved emission, ultrafast spectroscopic methods, single molecule spectroscopy, time resolved X-ray diffraction, luminescence microscopy, and scattering spectroscopy applied to photochemistry. Papers in emerging and applied areas such as luminescent sensors, electroluminescence, solar energy conversion, atmospheric photochemistry, environmental remediation, and related photocatalytic chemistry are also welcome.