Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles-(H2O)(n) (n=2-4) Clusters
文献类型：期刊论文
| 作者 | Zhou, Panwang3 ; Fei, Xu2; Tang, Zhe1,3; Qi, Yutai1; Wang, Yi1; Tian, Jing1
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
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| 出版日期 | 2018-04-12 |
| 卷号 | 122期号:14页码:3988-3995 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/acs.jpcb.7b10207 |
| 文献子类 | Article |
| 英文摘要 | This paper identified a new excited-state proton transfer (ESPT) mechanism for 2,6-diazaindoles (2,6-DAI) in aqueous (H2O) solution based on time dependent density functional theory. The calculated results show that the excited-state three proton transfer reaction cannot occur because the 2,6-DAI with two water molecules do not form hydrogen bond wires; this finding was different from those reported in previous experiments (Chung et al. J. Am. Chem. Soc. 2017, 139, 6396-6402). 2,6-DAI with three water molecules form 2,6-DAI.(H2O)(3) dusters, whereas 2,6-DAI with four water molecules form 2,6-DAI.(H2O)(4) cluster. These dusters participate in the ESPT reaction. To determine the ESPT mechanism of 2,6-DAI.(H2O)(3) and 2,6-DAI.(H2O)(4) dusters, we constructed the potential energy curves of S, and So states. The results confirmed the simultaneous presence of both 2,6-DAI.(H2O)(3) and 2,6-DAI. (H2O)(4) dusters and only one proton transfer pathway. By calculating the transition states of 2,6-DAI.(H2O)(3) and 2,6-DAI.(H2O)(4) clusters, we found that the ESPT reaction is a consistent mechanism. Our work investigated the number of water molecules involved in the ESPT and paved the way to further study the intermolecular hydrogen bonding interactions in the biological field. |
| WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; GAUSSIAN-BASIS SETS ; ANISOTROPIC DIELECTRICS ; RAMAN-SPECTROSCOPY ; SENSING MECHANISM ; ESIPT PROCESS ; BASE-PAIRS ; ATOMS LI ; TD-DFT ; DYNAMICS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000430641900029 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169126]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Zhou, Panwang; Wang, Yi |
| 作者单位 | 1.Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, Peoples R China 2.Dalian Polytech Univ, Sch Text & Mat Engn, Dalian 116034, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, Panwang,Fei, Xu,Tang, Zhe,et al. Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles-(H2O)(n) (n=2-4) Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2018,122(14):3988-3995. |
| APA | Zhou, Panwang,Fei, Xu,Tang, Zhe,Qi, Yutai,Wang, Yi,&Tian, Jing.(2018).Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles-(H2O)(n) (n=2-4) Clusters.JOURNAL OF PHYSICAL CHEMISTRY B,122(14),3988-3995. |
| MLA | Zhou, Panwang,et al."Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles-(H2O)(n) (n=2-4) Clusters".JOURNAL OF PHYSICAL CHEMISTRY B 122.14(2018):3988-3995. |
入库方式： OAI收割
来源：大连化学物理研究所
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