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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared-Vacuum Ultraviolet Spectroscopic and Theoretical Study of Neutral Methylamine Dimer
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Infrared-Vacuum Ultraviolet Spectroscopic and Theoretical Study of Neutral Methylamine Dimer

机译:中性甲胺二聚体的红外真空紫外光镜和理论研究

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摘要

The methylamine dimer, (CH3NH2)2, is a model system to study the CH3 and NH2 spectral patterns in the neutral microsolvated systems relevant to chemical biology, atmospheric chemistry, and catalysis. We report infrared-vacuum ultraviolet spectroscopic measurements to probe the neutral (CH3NH2)2. Quantum chemical calculations and ab initio molecular dynamics simulations were performed to understand the observed spectral features. Experimental and theoretical results indicate the likely coexistence of both cis and trans structures. A salient feature of this work is that the peak widths are not significantly affected by the structural transformation and the fluctuation of hydrogen bond distance, allowing the stretching modes to be clearly resolved.]]>
机译:<![CDATA [甲胺二聚体,(CH <子> 3 NH <子> 2 )<子> 2 ,是一个模型系统以研究CH <子> 3 和NH <子> 2 在相关的化学生物学,大气化学和催化中性microsolvated系统光谱模式。我们报告红外真空紫外线光谱测量来探测中性(CH <子> 3 NH <子> 2 )<子> 2 。进行从头计算分子动力学模拟量子化学计算和AB理解所观察到的光谱特征。理论和实验结果表明,顺式和反式结构的可能共存。这项工作的一个显着特点是,峰宽度没有显著由结构改造和氢键距离的波动的影响,从而允许在拉伸模式被清楚地分辨。]]>

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    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Fine Chemicals Dalian University of Technology 2 Linggong Road Dalian 116024 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

    Department of Chemistry and Centre for Scientific Modeling and Computation Chinese University of Hong Kong Shatin Hong Kong China;

    State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and Materials (iChEM) Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian 116023 China;

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  • 正文语种 eng
  • 中图分类 物理化学(理论化学)、化学物理学;
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