Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2 '-bipyridyl (R = Me, COOMe, P(O)(OEt)(2)) (C boolean AND N boolean AND N) platinum(II) R '(R ' = Cl or C CPh) complexes
文献类型：期刊论文
| 作者 | Li XN ; Wu ZJ ; Zhou L ; Liu XJ ; Zhang HJ |
| 刊名 | organic electronics
 |
| 出版日期 | 2011 |
| 卷号 | 12期号:1页码:51-61 |
| 关键词 | DENSITY-FUNCTIONAL THEORY TRANSITION-METAL-COMPLEXES EFFECTIVE CORE POTENTIALS ELECTROLUMINESCENT DEVICES PHOTOPHYSICAL PROPERTIES IRIDIUM(III) COMPLEXES MOLECULAR CALCULATIONS EXCITATION-ENERGIES WITHDRAWING GROUPS HIGH-EFFICIENCY |
| ISSN号 | 1566-1199 |
| 通讯作者 | zhang hj |
| 中文摘要 | quantum chemical method was used to investigate the geometrical structures, electronic properties, absorption and phosphorescent mechanism of four pt(ii) complexes 6-phenyl-4-(p-r-phenyl)-2 ',2-bipyridyl (c boolean and n boolean and n)pt(ii)cl, (r = me, (1a); coome (1b),p(o)(oet)(2) (1c), and 6-phenyl-4-(p-me-phenyl)-2 ',2-bipyridyl (c boolean and n boolean and n)pt(ii)c cph (2a). the geometrical structures and electronic properties of 1a-1c are insensitive to the variation of substituents, because of their longer distance to pt(ii) center. however, changes are significant for 2a with respect to 1a due to the direct connection of c cph group with phosphorescent pt(ii) center. the oscillator strengths of the lowest energy absorptions for 1a-1c are small, and this intensity for 2a gets a remarkable enhancement due to the increase of electronic delocalization on the acetylide and pt(ii). more importantly, different phosphorescent quantum yields of these complexes are compared, especially between 1a and 2a. it is believed that the higher e(g)*-like pt d-orbital, the larger (3)mc-(3)mlct energy gap as well as the deeper potential energy surface (pes) of 2a than 1a are the main reasons accounting for its higher efficiency of 2a. in addition, the potential as light-emitting layer materials of these complexes are investigated. (c) 2010 elsevier b. v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000285684600009 |
| 公开日期 | 2012-06-12 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/45083]  |
| 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 | Li XN,Wu ZJ,Zhou L,et al. Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2 '-bipyridyl (R = Me, COOMe, P(O)(OEt)(2)) (C boolean AND N boolean AND N) platinum(II) R '(R ' = Cl or C CPh) complexes[J]. organic electronics,2011,12(1):51-61. |
| APA | Li XN,Wu ZJ,Zhou L,Liu XJ,&Zhang HJ.(2011).Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2 '-bipyridyl (R = Me, COOMe, P(O)(OEt)(2)) (C boolean AND N boolean AND N) platinum(II) R '(R ' = Cl or C CPh) complexes.organic electronics,12(1),51-61. |
| MLA | Li XN,et al."Theoretical investigation on electronic structure and luminescent properties of 6-phenyl-4-(p-R-phenyl)-2,2 '-bipyridyl (R = Me, COOMe, P(O)(OEt)(2)) (C boolean AND N boolean AND N) platinum(II) R '(R ' = Cl or C CPh) complexes".organic electronics 12.1(2011):51-61. |
入库方式： OAI收割
来源：长春应用化学研究所
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