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Theoretical insights into the absorption and emission properties of blue luminescent copper(I) complexes based on the pyrazolyl-pyridine ligands
International journal of quantum chemistry, 2014-12, Vol.114 (24), p.1685-1691
Li, Qiang
Xu, Sheng-Xian
Wang, Jing-Lan
Xia, Hong-Ying
Zhao, Feng
Wang, Yi-Bo
2014
Volltextzugriff (PDF)
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.
Sprache
Englisch; Französisch; Deutsch
Identifikatoren
ISSN: 0020-7608
eISSN: 1097-461X
DOI: 10.1002/qua.24746
Titel-ID: cdi_proquest_journals_1616881980
Format
–
Schlagworte
absorption and emission properties
,
charge transfer amount
,
Chemistry
,
Copper (I) complexes
,
density functional theory
,
Physical chemistry
,
Quantum physics
,
thermally activated delayed fluorescence
,
vertical excited energy
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