The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes
文献类型：期刊论文
| 作者 | Zhang, Xiang-Han1; Wang, Lan-Ying1; Zhai, Gao-Hong1; Wen, Zhen-Yi2; Zhang, Zu-Xun1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2009-07-30 |
| 卷号 | 906页码:50-55 |
| 关键词 | Dimethine cyanine dye Ground and excited state calculation Electronic absorption spectrum Electronic emission spectrum Solvent effect |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2009.03.031 |
| 英文摘要 | The absorption and emission properties as well as electronic structure in the ground (SO) and excited states (SI) of seven dimethine cyanine dyes were investigated by time dependent density functional theory (TD-DFT) and configuration interaction singles (CIS) levels. The effect of water on the absorption and emission spectra of the dyes was taken into account using the polarizable continuum model (PCM). TD-DFT calculations provided a correct description of the electronic absorption spectra and showed that the dominant transitions of seven dye molecules presented a pi-pi(center dot) character. Scaling factor 0.72 was used on the absorption and emission wavelengths obtained by CIS method, and the scaled emission wavelengths were in good agreement with the experimental values. Compared with experimental counterparts, the average relative deviations of the absorption and emission maxima were about -2.4% and 1.7%, respectively. (C) 2009 Elsevier B.V. All rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; NUCLEIC-ACIDS ; AB-INITIO ; FLUORESCENT DYES ; DNA DETECTION ; VISUALIZATION ; PROBES ; CELL |
| 资助项目 | Natural Science Foundation of Shaanxi Province[SJ08B04] ; Special Science Research Foundation of Education Committee[08JK458] ; NWU Excellent Doctoral Dissertation Foundation[08YYB04] ; Science Research Startup Foundation of Northwest University |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000267501300009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Natural Science Foundation of Shaanxi Province ; Special Science Research Foundation of Education Committee ; NWU Excellent Doctoral Dissertation Foundation ; Science Research Startup Foundation of Northwest University |
| 源URL | [http://119.78.100.186/handle/113462/30447]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Lan-Ying |
| 作者单位 | 1.NW Univ Xian, Coll Chem & Mat Sci, Minist Educ, Key Lab Synthet & Nat Funct Mol Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Xiang-Han,Wang, Lan-Ying,Zhai, Gao-Hong,et al. The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,906:50-55. |
| APA | Zhang, Xiang-Han,Wang, Lan-Ying,Zhai, Gao-Hong,Wen, Zhen-Yi,&Zhang, Zu-Xun.(2009).The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,906,50-55. |
| MLA | Zhang, Xiang-Han,et al."The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 906(2009):50-55. |
入库方式： OAI收割
来源：近代物理研究所
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