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题名: Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states
作者: Chai, Shuo1, 2;  Zhao, Guang-Jiu1;  Song, Peng1, 2;  Yang, Song-Qiu1, 2;  Liu, Jian-Yong1;  Han, Ke-Li1
通讯作者: 赵广久 ;  韩克利
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2009
DOI: 10.1039/b816589k
卷: 11, 期:21, 页:4385-4390
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: In the present work, the excited-state double proton transfer (ESDPT) in 2-aminopyridine (2AP)/acid systems has been reconsidered using the combined experimental and theoretical methods. The steady-state absorption and fluorescence spectra of 2AP in different acids, such as formic acid, acetic acid, propionic acid, etc. have been measured. We demonstrated for the first time that the ESDPT reaction can take place between 2AP and all of these acids due to the formation of the intermolecular double hydrogen bonds. Furthermore, the vitally important role of the intermolecular double hydrogen bonds between 2AP and acids for ESDPT reaction has also been confirmed by the disappearance of ESDPT when we add the polar acetonitrile to the 2AP/acids systems. This may be due to that the respective polar solvation of 2AP and acids by the acetonitrile solvent disrupts the formation of intermolecular double hydrogen bonds between 2AP and acids. Moreover, the intermolecular double hydrogen bonds are demonstrated to be significantly strengthened in the electronic excited state of 2AP/acid systems using the time-dependent density functional theory (TDDFT) method. The ESDPT reaction is facilitated by the electronic excited-state hydrogen bond strengthening. In addition, potential energy curves of the electronic excited state along the proton transfer coordinate are also calculated by the TDDFT method. The stepwise mechanism of the ESDPT reaction in the 2AP/acid systems is theoretically reconfirmed, and the concerted mechanism is theoretically excluded. At the same time, the sequence of the double proton transfers is theoretically clarified for the first time using the potential energy curves calculated by TDDFT method.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  INTRAMOLECULAR CHARGE-TRANSFER ;  POTENTIAL-ENERGY SURFACE ;  AMINO-IMINO TAUTOMERISM ;  AB-INITIO ;  HIGH-PRESSURE ;  7-AZAINDOLE DIMER ;  AMMONIA CLUSTERS ;  MATRIX-ISOLATION ;  GAS-PHASE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000266269200031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102021
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Chai, Shuo,Zhao, Guang-Jiu,Song, Peng,et al. Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(21):4385-4390.
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