引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 2154次   下载 1778 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Early Stage Solvation of Protonated Methanol by Carbon Dioxide (cited: 1)
Zhi Zhao1,2, Xiang-tao Kong2, Xin Lei2, Bing-bing Zhang2,3, Ji-jun Zhao1, Ling Jiang*2
1.Key Laboratory of Materials Modi cation by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China;2.State Key Laboratory of Molecular Reaction Dynamics, Collaborative Innovation Center of Chemistry for Energy and Materials, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China;3.State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China
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.
Key words:  Methanol, Carbon dioxide, Solvation, Infrared photodissociation spectroscopy, Quantum chemical calculation
FundProject:
二氧化碳对质子化甲醇的溶剂化作用 (cited: 1)
赵志1,2, 孔祥涛2, 雷鑫2, 张冰冰2,3, 赵纪军1, 江凌*2
1.大连理工大学三束材料改性教育部重点实验室,大连116024;2.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;3.大连理工大学精细化工国家重点实验室,大连116024
摘要:
利用团簇模型研究了二氧化碳对质子化甲醇的溶剂化作用.H+(CH3OH)(CO2)n+(n=1~7)的量子化学计算结果表明,需要3个或4个二氧化碳分子完成甲醇的羟基第一溶剂层.除了氢键,二氧化碳分子间的相互作用对大团簇的稳定性也起到了重要的作用.在这些溶剂化作用的早期阶段,不容易发生质子从甲醇到二氧化碳的转移过程.模拟的红外光谱揭示了自由O-H伸缩振动、氢键作用后的O-H伸缩振动、以及二氧化碳的O-C-O伸缩振动频率是研究质子化甲醇溶剂化过程的灵敏探针.
关键词:  甲醇,二氧化碳,溶剂化,红外光解离光谱,量子化学计算
DOI:10.1063/1674-0068/28/cjcp1507146
分类号: