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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Theoretical Study of the Optical Properties of Artificial Self-Assembled Zinc Chlorins
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Theoretical Study of the Optical Properties of Artificial Self-Assembled Zinc Chlorins

机译：人工自组装锌氯化物光学性质的理论研究

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摘要

The optical properties of the supramolecular aggregates formed by semisynthetic 3'-methoxy zinc chlorins were studied theoretically using an exciton theory description. The exciton coupling between the chromophores was calculated using a transition density formalism, making it possible to distinguish stereochemical differences that arise from the facial orientations of the chiral zinc chlorin molecules in the aggregate. It is shown that the precise stereochemical orientation of the molecules inside the stack strongly influences the observed optical properties. These calculations point to a structure with alternating twist angles along the stack, suggesting a different orientation of neighboring molecules. This study is the first step to systematically investigate the optical properties of chlorophyll aggregates, to unveil the supramolecular organization, and to correctly describe the energy transport processes.
机译：使用激子理论描述从理论上研究了由半合成的3'-甲氧基锌二氢卟酚形成的超分子聚集体的光学性质。发色团之间的激子耦合是使用过渡密度形式来计算的，从而有可能区分由聚集物中手性锌二氢卟酚分子的面取向引起的立体化学差异。结果表明，堆叠内部分子的精确立体化学取向强烈影响观察到的光学性质。这些计算指向沿着堆叠具有交替扭转角的结构，表明相邻分子的取向不同。这项研究是系统研究叶绿素聚集体的光学性质，揭示超分子组织并正确描述能量传输过程的第一步。

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