DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P boolean AND P ancillary ligands
文献类型：期刊论文
| 作者 | Su JJ ; Shi LL ; Sun XB ; Guan W ; Wu ZJ |
| 刊名 | dalton transactions
 |
| 出版日期 | 2011 |
| 卷号 | 40期号:42页码:11131-11137 |
| 关键词 | CYCLOMETALATED IRIDIUM COMPLEXES INDUCED BLUE PHOSPHORESCENCE DENSITY-FUNCTIONAL THEORY IR(III) COMPLEXES OLED FABRICATION RATIONAL DESIGN EXCITED-STATES RUTHENIUM DEVICES ENERGY |
| ISSN号 | 1477-9226 |
| 通讯作者 | wu zj |
| 中文摘要 | the ground and excited state geometries of several red-emitting phosphors (n boolean and n)(2)os(p boolean and p) [where n boolean and n = 5-(1-isoquinolyl)-1,2,4-triazoles, p boolean and p = bis(dimethylphosphino)methylene(dmpm) (1); p boolean and p = cis-1,2-bis-(dimethylphosphino)ethene(dmpe) (2); p boolean and p = 1,2-bis(dimethylphosphino)benzene(dmpb) (3); p boolean and p = 1,2-bis(dimethylphosphino)naphthalene(dmpn) (4); p boolean and p = 1,2-bis(dimethylphosphino)-4-cyano-benzene(dmpcb) (5)] have been investigated by using the density functional theory (dft) methods. the calculated results indicate that, for the studied complexes, the electron-transporting performance is better than the hole-transporting performance. the alteration of cis-p boolean and p ancillary ligands with different conjugation lengths and substituents has an impact on the optoelectronic properties of these complexes, especially the electron-withdrawing group -cn in 5. the calculated energy gaps are nearly the same for complexes 1 to 4 (3.34 ev), while for 5, the homo and lumo energies are lowered and the energy gap increases (3.42 ev). the absorption of 1 is red shifted, while that of 5 is blue shifted compared with the absorptions of 2, 3, and 4, which have similar absorptions. complexes 2, 3, and 4 have almost identical emission wavelength 699 nm, while 1 (715 nm) and 5 (735 nm) are red shifted. the calculated electron affinities and reorganization energies indicate that complex 5 is the easiest for electron injection and has the best electron-transporting performance. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000296024000010 |
| 公开日期 | 2012-06-12 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/45104]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Su JJ,Shi LL,Sun XB,et al. DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P boolean AND P ancillary ligands[J]. dalton transactions,2011,40(42):11131-11137. |
| APA | Su JJ,Shi LL,Sun XB,Guan W,&Wu ZJ.(2011).DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P boolean AND P ancillary ligands.dalton transactions,40(42),11131-11137. |
| MLA | Su JJ,et al."DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(II) complexes with different P boolean AND P ancillary ligands".dalton transactions 40.42(2011):11131-11137. |
入库方式： OAI收割
来源：长春应用化学研究所
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