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Infrared-Vacuum Ultraviolet Spectroscopic and Theoretical Study of Neutral Trimethylamine Dimer
Bing-bing Zhang,Xiang-tao Kong,Shu-kang Jiang,Zhi Zhao,Hua Xie,Ce Hao,Dong-xu Dai,Xue-ming Yang,Ling Jiang*
Author NameAffiliationE-mail
Bing-bing Zhang 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, Dalian 116023, China;State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China;University of Chinese Academy of Sciences, Beijing 100049, China  
Xiang-tao Kong 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, Dalian 116023, China;University of Chinese Academy of Sciences, Beijing 100049, China  
Shu-kang Jiang 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, Dalian 116023, China;University of Chinese Academy of Sciences, Beijing 100049, China;Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China;School of Physical Science and Technology, ShanghaiTech University, Shanghai 200031, China  
Zhi Zhao 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, Dalian 116023, China  
Hua Xie 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, Dalian 116023, China  
Ce Hao State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China  
Dong-xu Dai 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, Dalian 116023, China  
Xue-ming Yang 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, Dalian 116023, China  
Ling Jiang* 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, Dalian 116023, China ljiang@dicp.ac.cn 
Abstract:
Infrared-vacuum ultraviolet (IR-VUV) spectra of neutral trimethylamine dimer were measured in the 2500-3800 cm-1 region. Quantum chemical calculations were performed to identify the structure of the low-lying isomers and to assign the observed spectral features. The bands at 2975 and 2949 cm-1 were assigned to the antisymmetric C-H stretching and the band at 2823 cm-1 to the symmetric C-H stretching, respectively. The 2739 cm-1 band was due to the CH3 bending overtone, which disappeared at low IR laser power of 1 mJ/mm2. The extra band at 2773 cm-1 could be due to Fermi resonance behavior of the light isotopologue, these are often close in energy and can strongly mix through cubic terms in the potential function. Experimental and theoretical results indicate the likely coexistence of multiple structures. The peak widths of IR spectra of neutral trimethylamine dimer are not significantly affected by the structural transformation, allowing the stretching modes to be well resolved.
Key words:  Infrared-vacuum ultraviolet  Neutral cluster  Trimethylamine  Quantum chemical calculation
FundProject:This work was supported by the National Natural Science Foundation of China (No.21673231, NO.21327901, No.21503222, and No.21688102), and the Key Research Program (No.KGZD-EW-T05) and the Strategic Priority Research Program (No.XDB17010000) of the Chinese Academy of Science.
中性三甲胺双聚体的红外-真空紫外光谱研究
张冰冰,孔祥涛,蒋述康,赵志,谢华,郝策,戴东旭,杨学明,江凌*
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DOI:10.1063/1674-0068/30/cjcp1711213
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