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Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules
Xiang-tao Kong1, Xin Lei1, Qin-qin Yuan1, Bing-bing Zhang1,2, Zhi Zhao1,3, Dong Yang1, Shu-kang Jiang1, Dong-xu Dai1, Ling Jiang1
1.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;2.State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China;3.Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China
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1, 雷鑫1, 袁勤勤1, 张冰冰1,2, 赵志1,3, 杨冬1, 蒋述康1, 戴东旭1, 江凌1
1.中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室, 能源材料化学协同创新中心, 大连 116023;2.大连理工大学, 精细化工国家重点实验室, 大连 116024;3.大连理工大学, 三束材料改性教育部重点实验室, 大连 116024
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
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