TY - JOUR
T1 - Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands
AU - Han, Deming
AU - Zhang, Gang
AU - Li, Tian
AU - Li, Hongguang
AU - Cai, Hongxing
AU - Zhang, Xihe
AU - Zhao, Lihui
N1 - Funding Information:
The authors are grateful to the financial aid from the Program of Science and Technology Development Plan of Jilin Province (Grant No. 20110438 ) and the Funds for Doctoral Scientific Research Startup of Changchun University of Science and Technology (Grant No. 40301855 ).
PY - 2013/6/6
Y1 - 2013/6/6
N2 - The geometry structures, electronic structures, absorption, and phosphorescence properties of five heteroleptic cyclometalated osmium(II) complexes have been theoretically investigated. The lowest absorption of these complexes are located at 442, 441, 445, 439, and 446 nm, respectively, and the HOMO → LUMO or HOMO → LUMO + 1 is the predominant transitions. The lowest energy emissions of these complexes are localized at 620, 615, 616, 609 and 638 nm, respectively. Ionization potential (IP) and electron affinity (EA) have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energies indicate complex 5 has the best electron injection ability and electron-transporting performance.
AB - The geometry structures, electronic structures, absorption, and phosphorescence properties of five heteroleptic cyclometalated osmium(II) complexes have been theoretically investigated. The lowest absorption of these complexes are located at 442, 441, 445, 439, and 446 nm, respectively, and the HOMO → LUMO or HOMO → LUMO + 1 is the predominant transitions. The lowest energy emissions of these complexes are localized at 620, 615, 616, 609 and 638 nm, respectively. Ionization potential (IP) and electron affinity (EA) have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energies indicate complex 5 has the best electron injection ability and electron-transporting performance.
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U2 - 10.1016/j.cplett.2013.04.054
DO - 10.1016/j.cplett.2013.04.054
M3 - Article
AN - SCOPUS:84878242821
SN - 0009-2614
VL - 573
SP - 29
EP - 34
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -