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题名: A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge
作者: Liu, Yu-Hui1, 2, 3;  Wang, Shi-Ming1;  Zhu, Chaoyuan2, 3, 4;  Lin, Sheng Hsien2, 3
刊名: NEW JOURNAL OF CHEMISTRY
发表日期: 2017-08-21
DOI: 10.1039/c7nj01325f
卷: 41, 期:16, 页:8437-8442
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The mechanism of the excited-state double proton transfer (ESDPT) reactions of 8-hydroxyquinoline (8HQ) along three types of hydrogen-bonded bridges-ammonia (NH3), water (H2O) and acetic acid (AcOH) has been investigated by using time-dependent density functional theory. Based on the analysis of hydrogen bond strengths and the excited-state potential energy surfaces (PES) along the proton transfer coordinates, it is concluded that the hydrogen bonds play the key role in the excited-state multiple proton transfer reaction. Moreover, three different concerted mechanisms have been found in 8HQ center dot NH3, 8HQ center dot H2O and 8HQ center dot AcOH complexes. Upon photoexcitation, the deprotonation of a hydroxyl group in 8HQ would occur first in 8HQ center dot NH3 due to the stronger hydrogen bond -OH center dot center dot center dot NH3. On the contrary, the hydrogen bond -OH center dot center dot center dot O-C-OH is much weaker in the 8HQ center dot AcOH complex, and this leads to a fast protonation of -N- in the 8HQ moiety. For the 8HQ center dot H2O complex, the hydrogen bond strengths are almost the same, so that both protons would transfer simultaneously in a symmetrical and concerted fashion.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  ATOM-TRANSFER ;  WIRE ;  DYNAMICS ;  6-HYDROXYQUINOLINE ;  TAUTOMERIZATION ;  DERIVATIVES ;  MOLECULES ;  CLUSTERS ;  EXCHANGE
语种: 英语
WOS记录号: WOS:000407304100074
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149815
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Bohai Univ, Coll Math & Phys, Dept Phys, Jinzhou 121013, Peoples R China
2.Natl Chiao Tung Univ, Inst Mol Sci, Dept Appl Chem, Hsinchu 30010, Taiwan
3.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30010, Taiwan
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Yu-Hui,Wang, Shi-Ming,Zhu, Chaoyuan,et al. A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge[J]. NEW JOURNAL OF CHEMISTRY,2017,41(16):8437-8442.
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