Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study
文献类型：期刊论文
| 作者 | Xu, Jinmei2,4; Chen, Junsheng4; Dong, Shunle2; Fu, Aiping1,3; Li, Hongliang; Chu, Tianshu1,3,4 |
| 刊名 | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
 |
| 出版日期 | 2016-06-01 |
| 卷号 | 29期号:6页码:305-311 |
| 关键词 | Coumarin C153 Ethanol Solvent Excited State Hydrogen Bond Time-dependent Density Functional Theory |
| ISSN号 | 0894-3230 |
| DOI | 10.1002/poc.3537 |
| 文献子类 | Article |
| 英文摘要 | So far, coumarin dyes have been extensively studied with various means to understand their photophysical behaviors and photochemical properties. Here, our performing time-dependent density functional theory calculation is aimed at exploring the excited-state hydrogen bonding dynamics of coumarin 153 (C153) in protic ethanol (EtOH) solvent. The calculated results suggest that the excited-state hydrogen bond C = O center dot center dot center dot H-O between C = O group and O-H group in the C153-EtOH complex is strengthened, and the S-0 -> S-1 transition of the complex corresponds to the highest occupied molecular orbital (HOMO) hopping to the lowest unoccupied molecular orbital (LUMO). The excited-state hydrogen bond strengthening has been further confirmed by its larger binding energy in the S-1 state than in the S-0 state. In addition, because of the formation of the hydrogen bond C = O center dot center dot center dot H-O, a red shift of about 7 nm occurs in the electronic spectra of the C153-EtOH complex, which is in good accordance with the experiment result. Copyright (C) 2016 John Wiley & Sons, Ltd. |
| WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; PROTEIN CHROMOPHORE MODELS ; GAUSSIAN-BASIS SETS ; SOLVATION DYNAMICS ; ANISOTROPIC DIELECTRICS ; FLUORESCENT PROTEIN ; POLAR SOLVATION ; LASER-DYES ; ATOMS LI ; FLUORENONE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000380041300006 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170354]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Dong, Shunle; Chu, Tianshu |
| 作者单位 | 1.Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China 2.Ocean Univ China, Coll Informat Sci & Engn, Qingdao 266100, Peoples R China 3.Qingdao Univ, Coll Phys, Coll Chem, Qingdao 266071, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Jinmei,Chen, Junsheng,Dong, Shunle,et al. Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2016,29(6):305-311. |
| APA | Xu, Jinmei,Chen, Junsheng,Dong, Shunle,Fu, Aiping,Li, Hongliang,&Chu, Tianshu.(2016).Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,29(6),305-311. |
| MLA | Xu, Jinmei,et al."Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 29.6(2016):305-311. |
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来源：大连化学物理研究所
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