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中性三甲胺双聚体的红外-真空紫外光谱研究
张冰冰1,2,3, 孔祥涛1,3, 蒋述康1,3,4,5, 赵志1, 谢华1, 郝策2, 戴东旭1, 杨学明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.中国科学院大学, 北京 100049;4.中国科学院上海高等研究院, 上海 201210;5.上海科技大学物质科学与技术学院, 上海 201210
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DOI:10.1063/1674-0068/30/cjcp1711213
分类号:
基金项目: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.
Infrared-Vacuum Ultraviolet Spectroscopic and Theoretical Study of Neutral Trimethylamine Dimer
Bing-bing Zhang1,2,3, Xiang-tao Kong1,3, Shu-kang Jiang1,3,4,5, Zhi Zhao1, Hua Xie1, Ce Hao2, Dong-xu Dai1, Xue-ming Yang1, Ling Jiang1
1.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;2.State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China;3.University of Chinese Academy of Sciences, Beijing 100049, China;4.Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China;5.School of Physical Science and Technology, ShanghaiTech University, Shanghai 200031, China
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