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学科主题物理化学
Early Stage Solvation of Protonated Methanol by Carbon Dioxide
Zhao, Zhi1,2; Kong, Xiang-tao2; Lei, Xin2; Zhang, Bing-bing2,3; Zhao, Ji-jun1; Jiang, Ling2; Jiang L(江凌)
关键词Methanol Carbon Dioxide Solvation Infrared Photodissociation Spectroscopy Quantum Chemical Calculation
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2015-08-01
DOI10.1063/1674-0068/28/cjcp1507146
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
关键词[WOS]INFRARED PHOTODISSOCIATION SPECTROSCOPY ; CLUSTER ANIONS ; IONS ; COMPLEXES
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.
语种英语
WOS记录号WOS:000361418000020
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143720
专题中国科学院大连化学物理研究所
通讯作者Jiang L(江凌)
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
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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.
APA Zhao, Zhi.,Kong, Xiang-tao.,Lei, Xin.,Zhang, Bing-bing.,Zhao, Ji-jun.,...&江凌.(2015).Early Stage Solvation of Protonated Methanol by Carbon Dioxide.CHINESE JOURNAL OF CHEMICAL PHYSICS,28(4),501-508.
MLA Zhao, Zhi,et al."Early Stage Solvation of Protonated Methanol by Carbon Dioxide".CHINESE JOURNAL OF CHEMICAL PHYSICS 28.4(2015):501-508.
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