Details

Autor(en) / Beteiligte

• Li, Qiang
• Xu, Sheng-Xian
• Wang, Jing-Lan
• Xia, Hong-Ying
• Zhao, Feng
• Wang, Yi-Bo

Titel

Theoretical insights into the absorption and emission properties of blue luminescent copper(I) complexes based on the pyrazolyl-pyridine ligands

Ist Teil von

• International journal of quantum chemistry, 2014-12, Vol.114 (24), p.1685-1691

Ort / Verlag

Hoboken: Blackwell Publishing Ltd

Erscheinungsjahr

2014

Quelle

Wiley Online Library

Beschreibungen/Notizen

• The ground geometrical and electronic structures, charge transfer (CT) behaviors, absorption, and emission properties of the three copper(I) complexes [Cu(pypz)(POP)]+ (1), [Cu(pympz)(POP)]+ (2), and [Cu(pytfmpz)(POP)]+ (3) (pypz=1‐(2‐pyridyl)pyrazole, pympz=3‐methyl‐1‐(2‐pyridyl)pyrazole, and pytfmpz=3‐trifluoromethyl‐1‐(2‐pyridyl)pyrazole), have been investigated using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT). The vertical absorption energies of the all copper(I) complexes are well reproduced by TD‐DFT calculations based on the CT amount calculations. The triplet emission properties of the all copper(I) complexes were correctly evaluated at BMK/LANL2DZ/6‐31G* level of theory. In addition, the thermally activated delayed fluorescence properties of 1–3 were discussed in detail based on the spatial separation of the HOMO and LUMO and vertical excited energies. These theoretical insights should be expected to provide some guides for the design and synthesis of efficient luminescent copper(I) complexes. © 2014 Wiley Periodicals, Inc. Copper(I) complexes have received considerable attention and have promising applications as emitting materials in organic light emitting diodes. Based on the charge transfer amount calculations, the UV‐vis absorption spectra of all complexes are well reproduced by TD‐DFT calculations. In addition, the thermally activated delayed fluorescence properties of complexes were discussed in detail based on the spatial separation of the HOMO and LUMO and vertical excitation energies.