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并五苯和6,13-二氮杂并五苯单体及弱束缚二聚体的高分辨率电子激发与发射光谱的基质隔离光谱研究

High-Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13-Diazapentacene Monomers and Weakly Bound Dimers by Matrix-Isolation Spectroscopy.

作者信息

Thusek Jean, Hoffmann Marvin, Hübner Olaf, Germer Stefan, Hoffmann Hendrik, Freudenberg Jan, Bunz Uwe H F, Dreuw Andreas, Himmel Hans-Jörg

机构信息

Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 275, 69120, Heidelberg, Germany.

Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 205, 69120, Heidelberg, Germany.

出版信息

Chemistry. 2021 Jan 26;27(6):2072-2081. doi: 10.1002/chem.202003999. Epub 2020 Dec 22.

DOI:10.1002/chem.202003999
PMID:32902008
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7898606/
Abstract

N-Heteropolycycles are among the most promising candidates for applications in organic devices. For this purpose, a profound understanding of the low-energy electronic absorbance and emission characteristics is of crucial importance. Herein, we report high-resolution absorbance and fluorescence spectra of pentacene (PEN) and 6,13-diazapentacene (DAP) in solid neon obtained using the matrix-isolation technique. Accompanying DFT calculations allow the assignment of specific vibrationally resolved signals to corresponding modes. Furthermore, we present for the first time evidence for the formation of van der Waals dimers of both substances. These dimers exhibit significantly different optical characteristics resulting from the change of electronic properties evoked by the incorporation of sp nitrogen into the molecular backbone.

摘要

N-杂环化合物是有机器件应用中最有前途的候选材料之一。为此，深入了解其低能电子吸收和发射特性至关重要。在此，我们报告了使用基质隔离技术获得的并五苯（PEN）和6,13-二氮杂并五苯（DAP）在固体氖中的高分辨率吸收光谱和荧光光谱。伴随的密度泛函理论（DFT）计算能够将特定的振动分辨信号归属到相应的模式。此外，我们首次给出了这两种物质形成范德华二聚体的证据。这些二聚体由于分子主链中引入sp氮导致电子性质改变，从而表现出显著不同的光学特性。

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