Abstract
The geometrical structures, electronic structures, absorption and phosphorescent properties of a series of osmium(II) complexes with the structure (N^N) 2 Os(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 k r 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).
| Original language | English (US) |
|---|---|
| Pages (from-to) | 506-510 |
| Number of pages | 5 |
| Journal | Polyhedron |
| Volume | 85 |
| DOIs | |
| State | Published - Jan 8 2015 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry
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Theoretical design study on the electronic structure and photophysical properties of a series of osmium(II) complexes with different ancillary ligands. / Han, Deming; Liu, Jian; Miao, Runzhong; Zhao, Lihui; Zhang, Gang.
In: Polyhedron, Vol. 85, 08.01.2015, p. 506-510.Research output: Contribution to journal › Article
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
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) 2 Os(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 k r 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) 2 Os(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 k r 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 -