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Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules
Xiang-tao Kong,Xin Lei,Qin-qin Yuan,Bing-bing Zhang,Zhi Zhao,Dong Yang,Shu-kang Jiang,Dong-xu Dai,Ling Jiang
Author NameAffiliationE-mail
Xiang-tao Kong State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Xin Lei State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Qin-qin Yuan State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Bing-bing Zhang State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China  
Zhi Zhao State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China  
Dong Yang State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Shu-kang Jiang State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Dong-xu Dai State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Ling Jiang State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China ljiang@dicp.ac.cn 
Abstract:
The effect of solvation on the conformation of acetylene has been studied by adding one water molecule at a time. Quantum chemical calculations of the H+(C2H2)(H2O)n (n=1-5) clusters indicate that the H2O molecules prefer to form the OH…π interaction rather than the CH…O interaction. This solvation motif is different from that of neutral (C2H2)(H2O)n (n=1-4) clusters, in which the H2O molecules prefer to form the CH…O and OH…C H-bonds. For the H+(C2H2)(H2O)n cationic clusters, the first solvation shell consists of one ring structure with two OH…π H-bonds and three water molecules, which is completed at n=4. Simulated infrared spectra reveal that vibrational frequencies of OH…π H-bonded O-H stretching afford a sensitive probe for exploring the solvation of acetylene by protonated water molecules. Infrared spectra of the H+(C2H2)(H2O)n(n=1-5) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.
Key words:  Acetylene  Water  Solvation  Infrared photodissociation spectroscopy  Quantum chemical calculation
FundProject:
质子化水团簇对乙炔溶剂化作用的结构与红外光谱
孔祥涛,雷鑫,袁勤勤,张冰冰,赵志,杨冬,蒋述康,戴东旭,江凌
摘要:
利用团簇模型研究了质子化水团簇对乙炔的溶剂化作用. H+(C2H2)(H2O)n (n=1~5)的量子化学计算结果表明,水分子倾向与乙炔的π电子形成新型OH…π氢键作用,并且乙炔的第一溶剂层需要4个水分子来完成. 模拟的红外光谱揭示了OH…π氢键作用后的OH伸缩振动是研究乙炔与水溶剂化过程的灵敏探针. 这些红外光谱可以用红外光解离光谱实验方法测得,将为理解OH…π氢键作用以及质子化水团簇如何溶剂化乙炔提供有力的科学数据.
关键词:  乙炔    溶剂化  红外光解离光谱  量子化学计算
DOI:10.1063/1674-0068/29/cjcp1511235
分类号: