Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation

doi:10.1021/acs.jpclett.9b00699

	Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation
	Li, Huiyan 1,2; Kong, Xiangtao 3; Jiang, Ling 3; Liu, Zhi-Feng 1,2,4
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2019-05-02
卷号	10 期号:9 页码:2162-2169
ISSN号	1948-7185
DOI	10.1021/acs.jpclett.9b00699
通讯作者	Jiang, Ling(ljiang@dicp.ac.cn) ; Liu, Zhi-Feng(zfliu@cuhk.edu.hk)
英文摘要	With a pK(a) of 2.0, HSO4- is not a strong acid as its dissociation percentage is only-10% in a solution of 1 M. However, our ab initio molecular dynamics and density functional theory calculations show that acid dissociation in the hydrate clusters, HSO4-(H2O)(n), is quite facile at moderate sizes. It starts at around n = 12 and is completed by n = 16 when the energetics becomes very favorable. The dissociation explains the significant broadening at n = 16 in the S=O stretching region of the previously reported infrared photodissociation spectra for HSO4(H2O) as the solvation shell is tightened around the sulfate dianion and the proton. More importantly, HSO4-(H2O), should provide an ideal model to probe the molecular details involved in an acid dissociation process.
资助项目	National Natural Science Foundation of China[21473151] ; National Natural Science Foundation of China[21673231] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB17000000] ; Dalian Institute of Chemical Physics (DICP)[DCLS201702] ; Chinese University of Hong Kong[3132675]
WOS关键词	WATER CLUSTERS ; IONIZATION-CONSTANTS ; PROTON-TRANSFER ; BISULFATE ION ; AB-INITIO ; INFRARED-SPECTROSCOPY ; HELIUM NANODROPLETS ; HYDROGEN-CHLORIDE ; 1ST PRINCIPLES ; HCL
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000466991300021
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Chinese University of Hong Kong ; Chinese University of Hong Kong ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Chinese University of Hong Kong ; Chinese University of Hong Kong ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Chinese University of Hong Kong ; Chinese University of Hong Kong ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Dalian Institute of Chemical Physics (DICP) ; Dalian Institute of Chemical Physics (DICP) ; Chinese University of Hong Kong ; Chinese University of Hong Kong
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165474]
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	Jiang, Ling; Liu, Zhi-Feng
作者单位	1.Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China 2.Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China 3.Chinese Acad Sci, State Key Lab Mol React Dynam, Collaborat Innovat Ctr Chem Energy & Mat iChEM, Dalian Inst Chem Phys, 457 Zhongshan Rd, Dalian 116023, Peoples R China 4.CUHK Shenzhen Res Inst, 10 Second Yuexing Rd, Shenzhen, Peoples R China
推荐引用方式 GB/T 7714	Li, Huiyan,Kong, Xiangtao,Jiang, Ling,et al. Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2019,10(9):2162-2169.
APA	Li, Huiyan,Kong, Xiangtao,Jiang, Ling,&Liu, Zhi-Feng.(2019).Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,10(9),2162-2169.
MLA	Li, Huiyan,et al."Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 10.9(2019):2162-2169.