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Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states
Chai, Shuo1,2; Zhao, Guang-Jiu1; Song, Peng1,2; Yang, Song-Qiu1,2; Liu, Jian-Yong1; Han, Ke-Li1; Zhao GJ(赵广久); Han KL(韩克利)
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2009
DOI10.1039/b816589k
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
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
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.
语种英语
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WOS记录号WOS:000266269200031
引用统计
被引频次:150[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102021
专题中国科学院大连化学物理研究所
通讯作者Zhao GJ(赵广久); Han KL(韩克利)
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
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GB/T 7714
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.
APA Chai, Shuo.,Zhao, Guang-Jiu.,Song, Peng.,Yang, Song-Qiu.,Liu, Jian-Yong.,...&韩克利.(2009).Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11(21),4385-4390.
MLA Chai, Shuo,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".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.21(2009):4385-4390.
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