TY - JOUR
T1 - Theoretical study on the electronic structures and spectral properties of two series of osmium(II) complexes with different substituent groups
AU - Han, Deming
AU - Song, Haipeng
AU - Zhao, Lihui
AU - Hao, Fengqi
AU - Zhang, Gang
N1 - Publisher Copyright:
© 2017 Taylor & Francis Group, LLC.
PY - 2017/1/22
Y1 - 2017/1/22
N2 - Two series of osmium(II) complexes with different substituent groups (-CF3, -N(CH3)2) have been studied by using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, to investigate their electronic structures, absorption, and emission properties. The influence of different substituted groups on their photophysical properties has also been explored. The lowest energy absorption and emission wavelengths calculated are in good agreement with the available experimental values. Besides, ionization potential (IP), electron affinities (EA), and reorganization energy (λ) were calculated to evaluate the charge transfer and balance properties between hole and electron. It is expected that the theoretical studies could provide valuable information for the phosphorescent osmium(II) material for use in the organic light-emitting diodes.
AB - Two series of osmium(II) complexes with different substituent groups (-CF3, -N(CH3)2) have been studied by using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, to investigate their electronic structures, absorption, and emission properties. The influence of different substituted groups on their photophysical properties has also been explored. The lowest energy absorption and emission wavelengths calculated are in good agreement with the available experimental values. Besides, ionization potential (IP), electron affinities (EA), and reorganization energy (λ) were calculated to evaluate the charge transfer and balance properties between hole and electron. It is expected that the theoretical studies could provide valuable information for the phosphorescent osmium(II) material for use in the organic light-emitting diodes.
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U2 - 10.1080/15421406.2016.1262711
DO - 10.1080/15421406.2016.1262711
M3 - Article
AN - SCOPUS:85013853570
SN - 1542-1406
VL - 643
SP - 97
EP - 105
JO - Molecular crystals and liquid crystals
JF - Molecular crystals and liquid crystals
IS - 1
ER -