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

被引：10

作者：

Thusek, Jean ^{[1
]}

Hoffmann, Marvin ^{[2
]}

Huebner, Olaf ^{[1
]}

Tverskoy, Olena ^{[3
]}

Bunz, Uwe H. F. ^{[3
]}

Dreuw, Andreas ^{[2
]}

Himmel, Hans-Joerg ^{[1
]}

机构：

[1] Heidelberg Univ, Anorgan Chem Inst, Neuenheimer Feld 275, D-69120 Heidelberg, Germany

[2] Heidelberg Univ, Interdisziplinares Zentrum Wissensch Rechnen, Neuenheimer Feld 205, D-69120 Heidelberg, Germany

[3] Heidelberg Univ, Organ Chem Inst, Neuenheimer Feld 270, D-69120 Heidelberg, Germany

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2019年 / 25卷 / 66期

关键词：

acenes; aggregation; electronic structure; heterocycles; matrix isolation; CHARGE-TRANSPORT; SOLID-STATE; NAPHTHALENE; ANTHRACENE; SPECTRA; ACENES; ABSORPTION; BAND; FLUORESCENCE; DERIVATIVES;

D O I：

10.1002/chem.201903371

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：15147 / 15154

页数：8