Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)
- Received Date: 2015-07-10
- Methanol, Carbon dioxide, Solvation, Infrared photodissociation spectroscopy, Quantum chemical calculation
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.
|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|