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学科主题: 物理化学
题名: Early Stage Solvation of Protonated Methanol by Carbon Dioxide
作者: Zhao, Zhi1, 2;  Kong, Xiang-tao2;  Lei, Xin2;  Zhang, Bing-bing2, 3;  Zhao, Ji-jun1;  Jiang, Ling2
通讯作者: 江凌
关键词: Methanol ;  Carbon dioxide ;  Solvation ;  Infrared photodissociation spectroscopy ;  Quantum chemical calculation
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-08-01
DOI: 10.1063/1674-0068/28/cjcp1507146
卷: 28, 期:4, 页:501-508
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The solvation of protonated methanol by carbon dioxide has been studied via a cluster model. Quantum chemical calculations of the H+ (CH3OH)(CO2)(n) (n=1-7) clusters indicate that the first solvation shell of the OH groups is completed at n=3 or 4. Besides hydrogenbond interaction, the C-CO2 center dot center dot center dot C-CO2 intermolecular interaction is also responsible for the stabilization of the larger clusters. The transfer of the proton from methanol onto CO2 with the formation of the OCOH+ moiety might be unfavorable in the early stage of solvation process. Simulated IR spectra reveal that vibrational frequencies of free O-H stretching, hydrogen-bonded O-H stretching, and O-C-O stretching of CO2 unit afford the sensitive probe for exploring the solvation of protonated methanol by carbon dioxide. IR spectra for the H+ (CH3OH)(CO2)(n) (n=1-7) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.
关键词[WOS]: INFRARED PHOTODISSOCIATION SPECTROSCOPY ;  CLUSTER ANIONS ;  IONS ;  COMPLEXES
语种: 英语
WOS记录号: WOS:000361418000020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143720
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China

Recommended Citation:
Zhao, Zhi,Kong, Xiang-tao,Lei, Xin,et al. Early Stage Solvation of Protonated Methanol by Carbon Dioxide[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2015,28(4):501-508.
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