DFT/TDDFT studies of electronic structures and spectral properties of Cu(I) complexes containing pyridine-imidazole ligand tethered with fluorene moiety

DOI

10.2991/meita-15.2015.125How to use a DOI?

Keywords

Copper(I) complexes; Luminescent materials; Organic light emitting diodes; Blue light

Abstract

Copper (I) complexes have received significant attention because of their potential applications in a broad range of fields, including organic light emitting diodes (OLED), bioimages, sensors, and photocatalysis. A Cu(I) complexes, [Cu(POP){(Py-Imidazole)(CH2)2(2-Fluorene)]+ (1), where Py-Imidazole)(CH2)2(2-Fluorene) = 5-(2-(9H-fluoren-2-yl)ethyl)-2-(1H-imidazol-2-yl) pyridi- ne, POP= bis[2-diphenylphosphino]-phenyl]ether, was investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The optimized ground structures show that the fluorene ring is parallel to the imidazole ring. The HOMO is character, while the LUMO is * orbitals of the Py-imidazole ligands. The lowest lying absorption band of the complexes has the HOMO-1 LUMO transition configurations resulting in the MLCT/LLCT characters

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - RongFeng Zhong
AU  - Feng Zhao
PY  - 2015/08
DA  - 2015/08
TI  - DFT/TDDFT studies of electronic structures and spectral properties of Cu(I) complexes containing pyridine-imidazole ligand tethered with fluorene moiety
BT  - Proceedings of the 2015 International Conference on Materials Engineering and Information Technology Applications
PB  - Atlantis Press
SP  - 688
EP  - 691
SN  - 2352-5401
UR  - https://doi.org/10.2991/meita-15.2015.125
DO  - 10.2991/meita-15.2015.125
ID  - Zhong2015/08
ER  -