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Reaction of C2HCl2+O2: Combined TR-FTIR Spectroscopy and Electronic Structure
  • 期刊名称:C. J. Chem. Phys.
  • 时间:0
  • 页码:673-680
  • 语言:中文
  • 分类:O613.71[理学—无机化学;理学—化学] TS255.44[轻工技术与工程—农产品加工及贮藏工程;轻工技术与工程—食品科学与工程]
  • 作者机构:[1]State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Belying 100190, China, [2]College of Chemistry and Chemical Engineering, Xuchang University, Xuchang 461000, China
  • 相关基金:V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.20733005, No.20673126, and No.20973179), the National Basic Research Program of China (No.2007CB815200 and No.2007AA02Z116), and the Chinese Academy of Sciences.
  • 相关项目:氯代乙烯基自由基多通道反应
作者: 苏红梅|
中文摘要:

C2HCl2+O2 反应的产品隧道和机制被步扫描调查解决时间的 Fourier 变换红外线的排放光谱学和 G3MP2//B3LYP/6311G (d, p ) 电子结构计算的水平。HCl,公司,和 CO2 的震动地激动的产品在震动的州的分发是的 IR 排放系列和产品被观察决定了哪个显示出那 HCl,公司震动地激动,初生的平均震动的精力估计了分别地是 59.8 和 51.8 kJ/mol。在有 G3MP2//B3LYP/6311G 的联合(d, p ) 计算,反应机制被描绘了,精力充沛地有利的反应小径被建议了。

英文摘要:

The product channels and mechanisms of the C2HC12+O2 reaction are investigated by step-scan time-resolved Fourier transform infrared emission spectroscopy and the G3MP2// B3LYP/6-311G(d,p) level of electronic structure calculations. Vibrationally excited products of HCI, CO, and CO2 are observed in the IR emission spectra and the product vibrational state distribution are determined which shows that HCI and CO are vibrationally excited with the nascent average vibrational energy estimated to be 59.8 and 51.8 kJ/mol respectively. In combination with the G3MP2//B3LYP/6-311G(d,p) calculations, the reaction mechanisms have been characterized and the energetically favorable reaction pathways have been suggested.

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