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Size-Dependent Formation of an Ion Pair in HSO4-(H2O)(n): A Molecular Model for Probing the Microsolvation of Acid Dissociation
Li, Huiyan1,2; Kong, Xiangtao3; Jiang, Ling3; Liu, Zhi-Feng1,2,4
Corresponding AuthorJiang, Ling(ljiang@dicp.ac.cn) ; Liu, Zhi-Feng(zfliu@cuhk.edu.hk)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
2019-05-02
ISSN1948-7185
DOI10.1021/acs.jpclett.9b00699
Volume10Issue:9Pages:2162-2169
Funding ProjectNational 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]
Funding OrganizationNational 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
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS KeywordWATER CLUSTERS ; IONIZATION-CONSTANTS ; PROTON-TRANSFER ; BISULFATE ION ; AB-INITIO ; INFRARED-SPECTROSCOPY ; HELIUM NANODROPLETS ; HYDROGEN-CHLORIDE ; 1ST PRINCIPLES ; HCL
AbstractWith 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.
Language英语
Funding OrganizationNational 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
WOS IDWOS:000466991300021
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/165475
Collection中国科学院大连化学物理研究所
Corresponding AuthorJiang, Ling; Liu, Zhi-Feng
Affiliation1.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
Recommended Citation
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.
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