| 质子化水团簇对乙炔溶剂化作用的结构与红外光谱 |
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| 引用本文： | 孔祥涛,雷鑫,袁勤勤,张冰冰,赵志,杨冬,蒋述康,戴东旭,江凌. 质子化水团簇对乙炔溶剂化作用的结构与红外光谱[J]. 化学物理学报, 2016, 29(1): 31-37 |
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| 作者姓名： | 孔祥涛 雷鑫 袁勤勤 张冰冰 赵志 杨冬 蒋述康 戴东旭 江凌 |
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| 作者单位： | 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,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,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,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;大连理工大学, 精细化工国家重点实验室, 大连 116024,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;大连理工大学, 三束材料改性教育部重点实验室, 大连 116024,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,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,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,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 |
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| 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.
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| 关 键 词： | 乙炔 水 溶剂化 红外光解离光谱 量子化学计算 |
| 收稿时间： | 2015-11-19 |
| 修稿时间： | 2015-12-11 |
Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules |
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| Xiang-tao Kong,Xin Lei,Qin-qin Yuan,Bing-bing Zhang,Zhi Zhao,Dong Yang,Shu-kang Jiang,Dong-xu Dai and Ling Jiang. Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules[J]. Chinese Journal of Chemical Physics, 2016, 29(1): 31-37 |
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| Authors: | Xiang-tao Kong Xin Lei Qin-qin Yuan Bing-bing Zhang Zhi Zhao Dong Yang Shu-kang Jiang Dong-xu Dai Ling Jiang |
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| Affiliation: | 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 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 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 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,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,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 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 Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China and 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 |
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| Abstract: | |
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| Keywords: | Acetylene Water Solvation Infrared photodissociation spectroscopy Quantum chemical calculation |
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