Theoretical Simulations of Thermochromic and Aggregation-Induced Emission Behaviors of a Series of Red-Light Anthracene-o-carborane Derivatives,Chemistry - A European Journal

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Theoretical Simulations of Thermochromic and Aggregation-Induced Emission Behaviors of a Series of Red-Light Anthracene-o-carborane Derivatives
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2021-03-30 , DOI: 10.1002/chem.202100235
Ying-Chen Duan ₁ , Qing-Qing Pan ₁ , Zhi-Wen Zhao ₂ , Ying Gao ₃ , Yong Wu ₄ , Liang Zhao ₄ , Yun Geng ₅ , Min Zhang ₄ , Zhong−Min Su ₁

Affiliation

Quantum mechanical and molecular dynamics simulations have been carried out on a series of anthracene-o-carborane derivatives (ANT-H, ANT-Ph, ANT-Me and ANT-TMS) with rare red-light emission in the solid state. The simulation of the heating process of the crystals and further comparison of the molecular structures and excited-state properties before and after heating help us to disclose the thermochromic behavior, that is, the red-shift emission is caused by elongation of the C1−C2 bond in the carborane moiety after heating. Thus, we believe that the molecular structure in the crystal is severely affected by heating. Transformation of the molecular conformation appears in the ANT-H crystal with increasing temperature. More specifically, the anthracene moiety moves from nearly parallel to the C1−C2 bond to nearly perpendicular, causing the short-wavelength emission to disappear after heating. As for the aggregation-induced emission phenomenon, the structures and photophysical properties were investigated comparatively in both the isolated and crystal states; the results suggested that the energy dissipation in crystal surroundings was greatly reduced through hindering structure relaxation from the excited to the ground state. We expect that discussion of the thermochromic behavior will provide a new analysis perspective for the molecular design of o-carborane derivatives.

中文翻译：

一系列红光蒽-邻-碳硼烷衍生物的热致变色和聚集诱导发射行为的理论模拟

已经对一系列蒽- o进行了量子力学和分子动力学模拟。-碳硼烷衍生物（ANT-H、ANT-Ph、ANT-Me 和 ANT-TMS）在固态下具有罕见的红光发射。晶体加热过程的模拟以及加热前后分子结构和激发态性质的进一步比较有助于我们揭示热致变色行为，即红移发射是由C1-C2的伸长引起的加热后在碳硼烷部分键合。因此，我们认为晶体中的分子结构受到加热的严重影响。随着温度的升高，ANT-H晶体中出现分子构象的转变。更具体地说，蒽部分从几乎平行于 C1-C2 键移动到几乎垂直，导致加热后短波发射消失。至于聚集诱导发射现象，对分离态和晶态的结构和光物理性质进行了比较研究；结果表明，通过阻止从激发态到基态的结构弛豫，晶体周围的能量耗散大大减少。我们期望对热致变色行为的讨论将为分子设计提供新的分析视角。o-碳硼烷衍生物。

更新日期：2021-03-30

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