Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
文献类型：期刊论文
| 作者 | Zhao, Jinfeng1; Chen, Junsheng1; Liu, Jianyong1; Hoffmann, Mark R.2 |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2015 |
| 卷号 | 17期号:18页码:11990-11999 |
| 英文摘要 | the excited state intramolecular proton transfer (esipt) mechanisms of 2-(2-hydroxyphenyl) benzoxazole (hbo), bis-2,5-(2-benzoxazolyl)-hydroquinone (bbhq) and 2,5-bis(50-tert-butyl-benzoxazol-20-yl)hydroquinone (dhbo) have been investigated using time-dependent density functional theory (tddft). the calculated vertical excitation energies based on the tddft method reproduced the experimental absorption and emission spectra well. three kinds of stable structures were found on the s-1 state potential energy surface (pes). a new esipt mechanism that differs from the one proposed previously (mordzinski et al., chem. phys. lett., 1983, 101, 291. and lim et al., j. am. chem. soc., 2006, 128, 14542.) is proposed. the new mechanism includes the possibility of simultaneous double proton transfer, or successive single transfers, in addition to the accepted single proton transfer mechanism. hydrogen bond strengthening in the excited state was based on primary bond lengths, angles, ir vibrational spectra and hydrogen bond energy. intramolecular charge transfer based on the frontier molecular orbitals (mos) also supports the proposed mechanism of the esipt reaction. to further elucidate the proposed mechanism, reduced dimensionality pess of the s-0 and s-1 states were constructed by keeping the o-h distance fixed at a series of values. the potential barrier heights among the local minima on the s-1 surface imply competitive single and double proton transfer branches in the mechanism. based on the new esipt mechanism, the observed fluorescence quenching can be satisfactorily explained. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | photoinduced electron-transfer ; sensing mechanism ; hydrogen-bond ; td-dft ; raman-spectroscopy ; borate complexes ; 2-(2'-hydroxyphenyl)benzoxazole hbo ; fluorescent chemosensor ; anisotropic dielectrics ; polymer conformation |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000353767500008 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146214]  |
| 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 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China 2.Univ N Dakota, Dept Chem, Grand Forks, ND 58202 USA |
| 推荐引用方式 GB/T 7714 | Zhao, Jinfeng,Chen, Junsheng,Liu, Jianyong,et al. Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives[J]. physical chemistry chemical physics,2015,17(18):11990-11999. |
| APA | Zhao, Jinfeng,Chen, Junsheng,Liu, Jianyong,&Hoffmann, Mark R..(2015).Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives.physical chemistry chemical physics,17(18),11990-11999. |
| MLA | Zhao, Jinfeng,et al."Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives".physical chemistry chemical physics 17.18(2015):11990-11999. |
入库方式： OAI收割
来源：大连化学物理研究所
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