The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline-(CH3OH)(3) cluster

doi:10.1039/c5nj01869b

	The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline-(CH3OH)(3) cluster
	Cui, Yanling 2; Zhao, Hong 3; Zhao, Jinfeng 2,4; Li, Pengyu 2; Song, Peng 2,5; Xia, Lixin 1
刊名	NEW JOURNAL OF CHEMISTRY
	2015
卷号	39 期号:12 页码:9910-9917
ISSN号	1144-0546
DOI	10.1039/c5nj01869b
文献子类	Article
英文摘要	In this paper, the excited-state proton transfer (ESPT) of 7-hydroxyquinoline (7HQ) in hydrogen-donating methanol (MeOH) was investigated theoretically. The change in the calculated primary bond lengths and the infrared spectra of the 7HQ-(CH3OH)(3) configuration from the S-0 state to the S-1 state testify that the intermolecular hydrogen bonds were strengthened in the S-1 state. Therefore, we propose two proton transfer (PT) types in which the ESPT reaction occurs along the hydrogen-bonded bridge O-7 center dot center dot center dot H-8-O-9 (Type-A) or N-1 center dot center dot center dot H-2-O-3 (Type-B). The normal Stokes shift and the large Stokes shift suggest the existence of the enol form 7HQ-(CH3OH)(3) and the keto form 7HQ-(CH3OH)(3)-PT, respectively, and thus that the proton transfer can occur in the excited-state. In order to further study the details of the complicated multiple proton transfer of the 7HQ-(CH3OH)(3) cluster, we scanned the potential energy curves for the ground state (S-0) and the excited state (S-1) of the hydrogen-bonded 7HQ-(CH3OH)(3) complex along with the hydrogen-bonding coordinate (distance of the H-2-O-3 and H-8-O-9 bonds). The results show the close barrier height between Type-A (5.35 kcal mol(-1)) and Type-B (6.65 kcal mol(-1)), which indicates that the two possible PT types may co-exist and have competition between themselves.
WOS关键词	DENSITY-FUNCTIONAL THEORY ; ANISOTROPIC DIELECTRICS ; METHANOL SOLUTION ; HYDROGEN-BOND ; BASE-PAIRS ; AB-INITIO ; SOLVENT ; DYNAMICS ; TAUTOMERIZATION ; SPECTROSCOPY
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000365222000101
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171614]
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	Song, Peng
作者单位	1.Liaoning Univ, Dept Chem, Shenyang 110036, Peoples R China 2.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China 3.Measurement & Testing Inst Mongolian Autonomous C, Fuxing 123100, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 5.Liaoning Univ, Liaoning Key Lab Semicond Light Emitting & Photoc, Shenyang 110036, Peoples R China
推荐引用方式 GB/T 7714	Cui, Yanling,Zhao, Hong,Zhao, Jinfeng,et al. The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline-(CH3OH)(3) cluster[J]. NEW JOURNAL OF CHEMISTRY,2015,39(12):9910-9917.
APA	Cui, Yanling,Zhao, Hong,Zhao, Jinfeng,Li, Pengyu,Song, Peng,&Xia, Lixin.(2015).The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline-(CH3OH)(3) cluster.NEW JOURNAL OF CHEMISTRY,39(12),9910-9917.
MLA	Cui, Yanling,et al."The excited-state multiple proton transfer mechanism of the 7-hydroxyquinoline-(CH3OH)(3) cluster".NEW JOURNAL OF CHEMISTRY 39.12(2015):9910-9917.