TY - JOUR
T1 - Theoretical design study on the electronic structure and photophysical properties of a series of osmium(II) complexes with different ancillary ligands
AU - Han, Deming
AU - Liu, Jian
AU - Miao, Runzhong
AU - Zhao, Lihui
AU - Zhang, Gang
N1 - Funding Information:
The authors are grateful for financial aid from the Program of Science and Technology Development Plan of Jilin Province (Grant Nos. 20140520090JH, 20130203032YY) and the Funds for Doctoral Scientific Research Startup of Changchun University of Science and Technology (Grant No. 40301855).
Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.
PY - 2015/1/8
Y1 - 2015/1/8
N2 - The geometrical structures, electronic structures, absorption and phosphorescent properties of a series of osmium(II) complexes with the structure (N^N)2Os(P^P) [where N^N = 2-pyridyl phenyl triazolate, P^P = 1,2-bis(phospholano)methylene (1); 1,2-bis(phospholano)ethane (2); 1,2-bis(phospholano)-4-methyl-benzene (3); 1,2-bis(phospholano)benzene (4); 1,2-bis(phospholano)-4-cyano-benzene (5); 1,2-bis(phospholano)naphthalene (6)] have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Ionization potential and electron affinity values indicate that complex 5 has a good charge transfer balance to enhance device performance of organic light-emitting diodes (OLEDs). The lowest energy emissions of complexes 1-6 at the PBE0 level are localized at 663, 656, 660, 659, 647 and 656 nm, respectively. From the theoretical results, it can be predicted that complex 3 has possibly a larger kr value than the other complexes. These theoretical studies could be useful in providing valuable information on the optical and electronic properties of phosphorescent materials used in organic light-emitting diodes (OLEDs).
AB - The geometrical structures, electronic structures, absorption and phosphorescent properties of a series of osmium(II) complexes with the structure (N^N)2Os(P^P) [where N^N = 2-pyridyl phenyl triazolate, P^P = 1,2-bis(phospholano)methylene (1); 1,2-bis(phospholano)ethane (2); 1,2-bis(phospholano)-4-methyl-benzene (3); 1,2-bis(phospholano)benzene (4); 1,2-bis(phospholano)-4-cyano-benzene (5); 1,2-bis(phospholano)naphthalene (6)] have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Ionization potential and electron affinity values indicate that complex 5 has a good charge transfer balance to enhance device performance of organic light-emitting diodes (OLEDs). The lowest energy emissions of complexes 1-6 at the PBE0 level are localized at 663, 656, 660, 659, 647 and 656 nm, respectively. From the theoretical results, it can be predicted that complex 3 has possibly a larger kr value than the other complexes. These theoretical studies could be useful in providing valuable information on the optical and electronic properties of phosphorescent materials used in organic light-emitting diodes (OLEDs).
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U2 - 10.1016/j.poly.2014.09.018
DO - 10.1016/j.poly.2014.09.018
M3 - Article
AN - SCOPUS:84949125350
VL - 85
SP - 506
EP - 510
JO - Polyhedron
JF - Polyhedron
SN - 0277-5387
ER -