Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles-(H2O)(n) (n=2-4) Clusters

doi:10.1021/acs.jpcb.7b10207

	Excited-State Proton Transfer Mechanism of 2,6-Diazaindoles-(H2O)(n) (n=2-4) Clusters
	Zhou, Panwang3 ; Fei, Xu 2; Tang, Zhe 1,3; Qi, Yutai 1; Wang, Yi 1; Tian, Jing 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	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
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000430641900029
内容类型	期刊论文
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.