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A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge
Liu, Yu-Hui1,2,3; Wang, Shi-Ming1; Zhu, Chaoyuan2,3,4; Lin, Sheng Hsien2,3
刊名NEW JOURNAL OF CHEMISTRY
2017-08-21
DOI10.1039/c7nj01325f
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; ATOM-TRANSFER ; WIRE ; DYNAMICS ; 6-HYDROXYQUINOLINE ; TAUTOMERIZATION ; DERIVATIVES ; MOLECULES ; CLUSTERS ; EXCHANGE
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.
语种英语
WOS记录号WOS:000407304100074
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/149805
专题中国科学院大连化学物理研究所
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
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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.
APA Liu, Yu-Hui,Wang, Shi-Ming,Zhu, Chaoyuan,&Lin, Sheng Hsien.(2017).A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge.NEW JOURNAL OF CHEMISTRY,41(16),8437-8442.
MLA Liu, Yu-Hui,et al."A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge".NEW JOURNAL OF CHEMISTRY 41.16(2017):8437-8442.
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