Premium
Theoretical study of optical and electronic properties of the bis‐dipolar diphenylamino‐endcapped oligoarylfluorenes as promising light emitting materials
Author(s) -
Liu YanLing,
Feng JiKang,
Ren AiMin
Publication year - 2007
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1215
Subject(s) - homo/lumo , chemistry , excited state , oled , density functional theory , ionization energy , dipole , electron affinity (data page) , absorption (acoustics) , band gap , ground state , aryl , photochemistry , absorption spectroscopy , electronic structure , time dependent density functional theory , ionization , chemical physics , molecule , computational chemistry , atomic physics , optoelectronics , organic chemistry , materials science , optics , physics , ion , alkyl , layer (electronics)
We present a detailed study of the structural, electronic, and optical properties of the bis‐dipolar emissive oligoarylfluorenes, OF(2)Ar‐NPhs. The aim of our quantum‐chemical calculations is to investigate the role of the transition and the influence of the optical properties of the various central aryl cores in the oligoarylfluorenes. Geometry optimizations were performed for the ground‐state and for the first electronically excited‐state. The absorption and emission spectra were calculated using time‐dependent density functional theory (TD‐DFT). The results show that the HOMO, LUMO, energy gap, ionization potentials (IP), electron affinities (EA) and reorganization energy ( λ ) of the oligoarylfluorenes are significantly affected by the electronic withdrawing property and the conjugated length of the central aryl core. Consistently, the stronger the electron withdrawing strength, the lower the LUMO energy is. This thus improves the electron‐accepting and transporting properties by the low LUMO energy levels. The absorption and emission spectra of this series of bis‐dipolar molecules exhibit red shifts to some extent by the electronic nature of the electron affinitive central core in the oligoarylfluorenes. All the calculated results show that the oligoarylfluorenes are promising as useful light emitting materials for OLEDs. Copyright © 2007 John Wiley & Sons, Ltd.