Low-Energy Electronic Excitations of N-Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum-Chemical Calculations

Jean Thusek; Marvin Hoffmann; Olaf Hebner; Olena Tverskoy; Uwe H. F. Bunz; Andreas Dreuw; Hans-J?rg Himmel

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Low-Energy Electronic Excitations of N-Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum-Chemical Calculations

机译：N-取代的异乙烯分子的低能量电子激发：基质隔离光谱与量子化学计算的音乐会

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摘要

N-Heteropolycycles are attractive as materials in organic electronic devices. However, a detailed understanding of the low-energy electronic excitation characteristics of these species is still lacking. In this work, the matrix isolation technique is applied to obtain high-resolution absorbance spectra for a series of tetracene and core-substituted N-analogues. The experimental electronic excitation spectra obtained for matrix-isolated molecules are then analysed with the help of quantum-chemical calculations. Additional lower energy excitation bands in the spectrum of the core-substituted N-derivatives of tetracene could be explained in terms of intensity borrowing from dipole-forbidden transitions due to Herzberg-Teller vibronic coupling. In the case of tetracene, evidence for the additional formation of London dimers (J aggregates) is found at higher tetracene concentrations in the matrix.

机译：N-杂多循环作为有机电子设备中的材料具有吸引力。然而，仍然缺乏对这些物种的低能量电子励磁特性的详细了解。在这项工作中，施加基质隔离技术以获得一系列四烯和核 - 取代的N-类似物的高分辨率吸收光谱。然后在量子化学计算的帮助下分析用于基质分子分子的实验电子激发光谱。在核心禁止过渡因赫尔兹伯格 - 出纳型振动耦合而从偶极禁止过渡的强度借用方面，可以解释核心取代的N-衍生物的光谱中的额外较低能量激发带。在四烯的情况下，在基质中较高的四烯浓度下发现伦敦二聚体（J聚集体）的另外形成的证据。

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《Chemistry: A European journal》 |2019年第66期|共8页
作者
Jean Thusek; Marvin Hoffmann; Olaf Hebner; Olena Tverskoy; Uwe H. F. Bunz; Andreas Dreuw; Hans-J?rg Himmel;
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作者单位

Anorganisch-Chemisches Institut Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 275 69120 Heidelberg (Germany);

Interdisziplin-res Zentrum fer Wissenschaftliches Rechnen Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 205 69120 Heidelberg (Germany);

Anorganisch-Chemisches Institut Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 275 69120 Heidelberg (Germany);

Organisch-Chemisches Institut Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg (Germany);

Organisch-Chemisches Institut Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg (Germany);

Interdisziplin-res Zentrum fer Wissenschaftliches Rechnen Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 205 69120 Heidelberg (Germany);

Anorganisch-Chemisches Institut Ruprecht-Karls-Universit-t Heidelberg Im Neuenheimer Feld 275 69120 Heidelberg (Germany);

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原文格式 PDF
正文语种 eng
中图分类应用化学;
关键词
acenes; aggregation; electronic structure; heterocycles; matrix isolation;

机译：acenes;聚集;电子结构;杂环;矩阵隔离;

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1. Low-Energy Electronic Excitations of N-Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum-Chemical Calculations [J] . Jean Thusek, Marvin Hoffmann, Olaf Hebner, Chemistry: A European journal . 2019,第66期

机译：N-取代的异乙烯分子的低能量电子激发：基质隔离光谱与量子化学计算的音乐会
2. R-matrix calculation of integral and differential cross sections for low-energy electron-impact excitations of the N-2 molecule [J] . Tashiro M, Morokuma K Physical Review, A. Atomic, molecular, and optical physics . 2007,第1aPta1期

机译：N-2分子低能电子碰撞激发的积分和微分截面的R矩阵计算
3. R-matrix calculation of integral and differential cross sections for low-energy electron-impact excitations of the N-2 molecule [J] . Tashiro M, Morokuma K Physical Review, A. Atomic, molecular, and optical physics . 2007,第1aPta1期

机译：N-2分子低能电子碰撞激发的积分和微分截面的R矩阵计算
4. Reaction between Atoms and Small Molecules: Matrix Isolation ESR Studies and Modeling by Semiempirical SCF Calculations [C] . Paul H.Kasai Meeting on tunneling reaction and low temperature chemistry . 1998

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5. Matrix infrared spectroscopy and density functional theory calculations of novel transition metal-containing molecules. [D] . Liang, Binyong. 2002

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6. The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case [O] . Carmen Baiano, Jacopo Lupi, Nicola Tasinato, 2020

机译：最先进的量子化学计算在天化学中的作用：乙胺亚胺的形成路线和光谱学为范例
7. Low‐Energy Electronic Excitations of N‐Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum‐Chemical Calculations [O] . Jean Thusek, Marvin Hoffmann, Olaf Hübner, 2019

机译：N-取代的异乙烯分子的低能量电子激发：具有量子化学计算的基质隔离光谱
8. Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations [R] . Halasinski, Thomas M., Weisman, Jennifer L., Lee, Timothy J., 2002

机译：中性per（C20H12），三萘嵌苯（C30H16）和四萘嵌苯（C40H20）及其正离子和负离子的电子吸收光谱：Ne基质 - 分离光谱和时间依赖性密度泛函理论计算

Low-Energy Electronic Excitations of N-Substituted Heteroacene Molecules: Matrix Isolation Spectroscopy in Concert with Quantum-Chemical Calculations

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