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Elucidating Structural Evolution of Perylene Diimide Aggregates Using Vibrational Spectroscopy and Molecular Dynamics Simulations
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-04-23 00:00:00 , DOI: 10.1021/acs.jpcb.8b02355 Max A. Mattson 1 , Thomas D. Green 1 , Peter T. Lake 1 , Martin McCullagh 1 , Amber T. Krummel 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-04-23 00:00:00 , DOI: 10.1021/acs.jpcb.8b02355 Max A. Mattson 1 , Thomas D. Green 1 , Peter T. Lake 1 , Martin McCullagh 1 , Amber T. Krummel 1
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Perylene diimides (PDIs) are a family of molecules that have potential applications to organic photovoltaics. These systems typically aggregate cofacially due to π-stacking interactions between the aromatic perylene cores. In this study, the structure and characteristics of aggregated N,N′-bis(2,6-diisopropylphenyl)-3,4,9,10-perylenetetracarboxylic diimide (common name lumogen orange), a perylene diimide (PDI) with sterically bulky imide functional groups, were investigated using both experimental vibrational spectroscopy and molecular dynamics (MD) simulations. Samples of lumogen orange dispersed in chloroform exhibited complex aggregation behavior, as evidenced by the evolution of the FTIR spectrum over a period of several hours. While for many PDI systems with less bulky imide functional groups aggregation is dominated by π-stacking interactions between perylene cores, MD simulations of lumogen orange dimers indicated a second, more energetically favorable aggregate structure mediated by “edge-to-edge” interactions between PDI units. Two-dimensional infrared spectroscopy together with orientational statistics obtained from MD simulations were employed to identify and rationalize aggregation-induced coupling between vibrational modes.
中文翻译：
使用振动光谱和分子动力学模拟阐明Per二酰亚胺聚集体的结构演变
ylene二酰亚胺（PDI）是一类分子，对有机光伏有潜在应用。这些系统通常由于芳族per分子核之间的π堆积相互作用而在界面上聚集。在这项研究中，聚集的N，N的结构和特征使用实验振动光谱法和分子动力学方法研究了具有空间庞大的酰亚胺官能团的per二酰亚胺（PDI）'-双（2,6-二异丙基苯基）-3,4,9,10-per四羧酸二酰亚胺（俗称发光橙）动力学（MD）模拟。分散在氯仿中的橙色橙色样品表现出复杂的聚集行为，这通过FTIR光谱在数小时内的演变得以证明。对于许多体积较小的酰亚胺官能团的PDI系统，聚集作用主要是per核之间的π堆积相互作用，而橙色橙色二聚体的MD模拟表明，PDI之间的“边到边”相互作用介导了第二个，在能量上更有利的聚集结构单位。
更新日期：2018-04-23
中文翻译：
使用振动光谱和分子动力学模拟阐明Per二酰亚胺聚集体的结构演变
ylene二酰亚胺（PDI）是一类分子，对有机光伏有潜在应用。这些系统通常由于芳族per分子核之间的π堆积相互作用而在界面上聚集。在这项研究中，聚集的N，N的结构和特征使用实验振动光谱法和分子动力学方法研究了具有空间庞大的酰亚胺官能团的per二酰亚胺（PDI）'-双（2,6-二异丙基苯基）-3,4,9,10-per四羧酸二酰亚胺（俗称发光橙）动力学（MD）模拟。分散在氯仿中的橙色橙色样品表现出复杂的聚集行为，这通过FTIR光谱在数小时内的演变得以证明。对于许多体积较小的酰亚胺官能团的PDI系统，聚集作用主要是per核之间的π堆积相互作用，而橙色橙色二聚体的MD模拟表明，PDI之间的“边到边”相互作用介导了第二个，在能量上更有利的聚集结构单位。
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