Theoretical study on the chemiluminescence mechanisms of luminol-DMSO-NaOH system
文献类型：期刊论文
| 作者 | Xu Hong; Su Ke-He; Che Wan-Rui; Yang Yong; Chen Xin; Wen Zhen-Yi |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2006-10-14 |
| 卷号 | 64页码:1981-1987 |
| 关键词 | luminol DMSO chemiluminescence mechanism DFT |
| ISSN号 | 0567-7351 |
| 英文摘要 | Density functional theory (DFT) at B3PW91/6-31G** level was employed to investigate the structure and vibrational frequencies of reactants, intermediates, transition, states and products in the chemiluminescence reaction of, luminal-DMSO-NaOH system. Reaction enthalpies and the Gibbs free energies were calculated at B3PW91/6-311+G(3df,2p) level with thermal corrections from the scaled frequencies of B3PW91/6-31G**. Electronic excitation states and energies of the key luminescence species AP(2-) were analysed by time-dependent DFT method at B3PW91/6-311 + G(3df,2p) level. This study, in the point of view of quantum theory, supported the chemiluminescence mechanisms of the reactions LH2((1)A)+OH--> LH2 center dot OH- ((1)A)-> LH- ((1)A)-> L.- ((2)A)-> TS1 ((3)A)-> LO22- ((3)A)-> TS2 ((3)A)-> AP(2-*)(?(3)A)-> AP(2-) (X(3)A) + hv. In the last step, the potential energy hypersurface of the excited triplets AP(2-*)(?(1)A) may also cross-link with that of the singlets AP(2-*)(?(1)A) and lead to chemiluminescence of singlets transitions AP(2-.) (?(3)A)-> AP(2-*)(?(1)A)-> AP(2-)(a(1)A)+hv. Two peaks of intense emissions in the ranges of 400 similar to 460 and 500 similar to 530 rim of visible lights were found. This has largely supported (with respect to the complexity of solvent effects) the experimental chemiluminescence spectra of luminal-DMSO-NaOH system. It has also been found that luminol will be greatly stabilized by protonation and therefore, the activity of luminol is extremely low in acidic solutions and the chemiluminescence intensity is influenced by acidity of solutions. |
| WOS关键词 | DIMETHYLSULFOXIDE ; OH |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000241473100007 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://119.78.100.186/handle/113462/26814]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Xu Hong |
| 作者单位 | 1.Chongqing Normal Univ, Dept Chem, Chongqi 400047, Peoples R China 2.Northwestern Polytech Univ, Sch Sci, Xian 710072, Peoples R China 3.NW Univ Xian, Inst Modern Phys, Xian 710068, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu Hong,Su Ke-He,Che Wan-Rui,et al. Theoretical study on the chemiluminescence mechanisms of luminol-DMSO-NaOH system[J]. ACTA CHIMICA SINICA,2006,64:1981-1987. |
| APA | Xu Hong,Su Ke-He,Che Wan-Rui,Yang Yong,Chen Xin,&Wen Zhen-Yi.(2006).Theoretical study on the chemiluminescence mechanisms of luminol-DMSO-NaOH system.ACTA CHIMICA SINICA,64,1981-1987. |
| MLA | Xu Hong,et al."Theoretical study on the chemiluminescence mechanisms of luminol-DMSO-NaOH system".ACTA CHIMICA SINICA 64(2006):1981-1987. |
入库方式： OAI收割
来源：近代物理研究所
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