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首页> 外文期刊>Advanced energy materials >Screening Nanographene-Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces
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Screening Nanographene-Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces

机译：筛选纳米内介导的帧间（卟啉）通信以优化（卟啉 - 富勒烯）力

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摘要

Multifunctional molecular materials comprising porphyrins and fullerenes have served as perfect prototypes to study key aspects of natural photosynthesis starting at light harvesting and energy transfer processes all the way to charge separation, charge shift, and charge recombination. Herein, hexa-peri-hexabenzocoronenes (HBCs) are explored, decorated with one, two, and six porphyrins at their peripheral positions, within the context of replicating key steps of photosynthesis. The major focus of the investigations is to screen inter(porphyrin) communications across the HBC platform as a function of the substitution pattern and to optimize the intermolecular forces with fullerenes. To this end, the ground- and excited-state features are investigated in the absence of C-60 and C-70 by employing an arsenal of spectroscopic methods. Further insights into inter(porphyrin) communications come from time-dependent density-functional theory (TDDFT) calculations. In the presence of C-60 and C-70, X-ray crystallography, steady-state and time-resolved spectroscopy, and mass spectrometry corroborate exceptionally strong inter(porphyrin-fullerene) interactions in the solid, liquid, and gas phases. The experiments are backed-up with DFT calculations of the geometrically optimized and energetically stable complex configuration.
机译：包含卟啉和富勒烯的多功能分子材料已经用作完美的原型，用于研究在光收集和能量转移过程中起始的自然光合作用的关键方面一直充电，电荷移位和电荷重组。在本文中，在复制光合作用的关键步骤的情况下，探讨了六甲基己烯烯酮（HBCS），用一个，两个和六个卟啉在其外围位置装饰。调查的主要重点是通过替代模式的函数筛选跨越HBC平台的（Porphyrin）通信，并用富勒烯优化分子间力。为此，通过采用光谱方法的库，在不存在C-60和C-70的情况下研究地和激发状态特征。进一步洞察互相（Porphyrin）通信来自时间依赖性密度 - 功能理论（TDDFT）计算。在C-60和C-70的存在下，X射线晶体学，稳态和时间分辨的光谱学和质谱法在固体，液体和气相中的相互作用的异常强度（卟啉 - 富勒烯）相互作用。实验与几何优化和能源稳定的复杂配置的DFT计算备份。

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  • 来源
    《Advanced energy materials》 |2021年第17期|2100158.1-2100158.13|共13页
  • 作者

    Haines Philipp; Kaur Ramandeep; Martin Max M.; Minameyer Martin B.; Fruehwald Stefan; Boenisch Simon; Lungerich Dominik; Hampel Frank; Goerling Andreas; Drewello Thomas; Jux Norbert; Guldi Dirk M.;

  • 作者单位

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Egerlandstr 3 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Phys Chem 1 Egerlandstr 3 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Egerlandstr 3 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Phys Chem 1 Egerlandstr 3 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Nikolaus Fiebiger Str 10 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Organ Chem 2 Nikolaus Fiebiger Str 10 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Egerlandstr 3 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Phys Chem 1 Egerlandstr 3 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Theoret Chem Egerlandstr 3 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Theoret Chem Egerlandstr 3 D-91058 Erlangen Germany;

    Inst Basic Sci IBS Ctr Nanomed 50 Yonsei Ro Seoul 03722 South Korea|Yonsei Univ Grad Program Nano Biomed Engn NanoBME Adv Sci Inst Seoul 03722 South Korea;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Nikolaus Fiebiger Str 10 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Organ Chem 2 Nikolaus Fiebiger Str 10 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Theoret Chem Egerlandstr 3 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Egerlandstr 3 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Phys Chem 1 Egerlandstr 3 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Nikolaus Fiebiger Str 10 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Organ Chem 2 Nikolaus Fiebiger Str 10 D-91058 Erlangen Germany;

    Friedrich Alexander Univ Erlangen Nurnberg Dept Chem Egerlandstr 3 D-91058 Erlangen Germany|Friedrich Alexander Univ Erlangen Nurnberg Pharm & Interdisciplinary Ctr Mol Mat ICMM Chair Phys Chem 1 Egerlandstr 3 D-91058 Erlangen Germany;

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  • 正文语种 eng
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  • 关键词

    charge separation; crystal structure; fullerene; hexabenzocoronene; porphyrin; transient absorption;

    机译：电荷分离;晶体结构;富勒烯;六甲苯;卟啉;瞬态吸收;
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