Zhi Zhao, Xiang-tao Kong, Xin Lei, Bing-bing Zhang, Ji-jun Zhao, Ling Jiang. Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 501-508. doi: 10.1063/1674-0068/28/cjcp1507146
Citation: Zhi Zhao, Xiang-tao Kong, Xin Lei, Bing-bing Zhang, Ji-jun Zhao, Ling Jiang. Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 501-508. doi: 10.1063/1674-0068/28/cjcp1507146

Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)

doi: 10.1063/1674-0068/28/cjcp1507146
  • Received Date: 2015-07-10
  • The solvation of protonated methanol by carbon dioxide has been studied via a cluster model. Quantum chemical calculations of the H+(CH3OH)(CO2)n+(n=1-7) clusters indicate that the rst solvation shell of the OH groups is completed at n=3 or 4. Besides hydrogen-bond interaction, the CCO2…OCO2 intermolecular interaction is also responsible for the stabilization of the larger clusters. The transfer of the proton from methanol onto CO2 with the formation of the OCOH+ moiety might be unfavorable in the early stage of solvation process. Simulated IR spectra reveal that vibrational frequencies of free O-H stretching, hydrogen-bonded O-H stretching, and O-C-O stretching of CO2 unit a ord the sensitive probe for exploring the solvation of protonated methanol by carbon dioxide. IR spectra for the H+(CH3OH)(CO2)n+(n=1-7) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(2278) PDF downloads(1837) Cited by()

Proportional views
Related

Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)

doi: 10.1063/1674-0068/28/cjcp1507146

Abstract: The solvation of protonated methanol by carbon dioxide has been studied via a cluster model. Quantum chemical calculations of the H+(CH3OH)(CO2)n+(n=1-7) clusters indicate that the rst solvation shell of the OH groups is completed at n=3 or 4. Besides hydrogen-bond interaction, the CCO2…OCO2 intermolecular interaction is also responsible for the stabilization of the larger clusters. The transfer of the proton from methanol onto CO2 with the formation of the OCOH+ moiety might be unfavorable in the early stage of solvation process. Simulated IR spectra reveal that vibrational frequencies of free O-H stretching, hydrogen-bonded O-H stretching, and O-C-O stretching of CO2 unit a ord the sensitive probe for exploring the solvation of protonated methanol by carbon dioxide. IR spectra for the H+(CH3OH)(CO2)n+(n=1-7) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.

Zhi Zhao, Xiang-tao Kong, Xin Lei, Bing-bing Zhang, Ji-jun Zhao, Ling Jiang. Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 501-508. doi: 10.1063/1674-0068/28/cjcp1507146
Citation: Zhi Zhao, Xiang-tao Kong, Xin Lei, Bing-bing Zhang, Ji-jun Zhao, Ling Jiang. Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)[J]. Chinese Journal of Chemical Physics , 2015, 28(4): 501-508. doi: 10.1063/1674-0068/28/cjcp1507146

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return