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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
Source PublicationNEW JOURNAL OF CHEMISTRY
2017-08-21
DOI10.1039/c7nj01325f
Volume41Issue:16Pages:8437-8442
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; ATOM-TRANSFER ; WIRE ; DYNAMICS ; 6-HYDROXYQUINOLINE ; TAUTOMERIZATION ; DERIVATIVES ; MOLECULES ; CLUSTERS ; EXCHANGE
AbstractThe 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.
Language英语
WOS IDWOS:000407304100074
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149805
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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