Influence of solvent polarity and hydrogen bonding on the electronic transition of coumarin 120: a tddft study
文献类型：期刊论文
| 作者 | Zhao, Wenwei1,2; Pan, Lu1,2; Bian, Wensheng1; Wang, Jianping1 |
| 刊名 | Chemphyschem
 |
| 出版日期 | 2008-08-04 |
| 卷号 | 9期号:11页码:1593-1602 |
| ISSN号 | 1439-4235 |
| 关键词 | Density functional calculations Electronic structure Hydrogen bonds Solvatochromism Solvent effects |
| DOI | 10.1002/cphc.200800131 |
| 通讯作者 | Bian, wensheng(bian@iccas.ac.cn) |
| 英文摘要 | The characteristics of the electronic transition energy of coumarin 120 (c120) and its h-bonded complexes in various solvents hove been examined by time-dependent density functional theory (tddft) in combination with a polarizable continuum solvent model (pcm). molecular structures of c120 and its h-bonded complexes are optimized with the b3lyp method in pcm solution, and the dihedral angle h14-n13-c7-h15 is dependent on solvent polarity and the type of h-bond. a linear correlation of the absorption maximum of c120 with the solvent polarity function is revealed with the pcm model for all solvents except dmso. the experimental absorption maximum of c120 in nine solvents is well described by a pcm-tddft scheme augmented with explicit inclusion of a few h-bonded solvent molecules, and quantitative agreement between our calculated results and experimental measurements is obtained with on overage error of less than 2 nm. h-bonding at three different sites shifts the absorption wavelength of c120 either to the blue or to the red, that is, a significant role is played by solvent molecules in the first salvation shell in determining the electronic transition energy of c120. the dependence on the h-bonding site and solvent polarity is examined by using the kamlet-taft equation for solvatochromism. |
| WOS关键词 | SOLVATION ENERGY RELATIONSHIPS ; DOUBLE-RESONANCE SPECTROSCOPY ; DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE PROPERTIES ; PHOTOPHYSICAL PROPERTIES ; OPTICAL-PROPERTIES ; NONPOLAR-SOLVENTS ; UNUSUAL BEHAVIOR ; PROTIC SOLVENTS ; UV SPECTRA |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| WOS记录号 | WOS:000258368700016 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2392821 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Bian, Wensheng |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Wenwei,Pan, Lu,Bian, Wensheng,et al. Influence of solvent polarity and hydrogen bonding on the electronic transition of coumarin 120: a tddft study[J]. Chemphyschem,2008,9(11):1593-1602. |
| APA | Zhao, Wenwei,Pan, Lu,Bian, Wensheng,&Wang, Jianping.(2008).Influence of solvent polarity and hydrogen bonding on the electronic transition of coumarin 120: a tddft study.Chemphyschem,9(11),1593-1602. |
| MLA | Zhao, Wenwei,et al."Influence of solvent polarity and hydrogen bonding on the electronic transition of coumarin 120: a tddft study".Chemphyschem 9.11(2008):1593-1602. |
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来源：中国科学院大学
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