Theoretical study on interaction between co2 and carbonyl compounds: influence of co2 on infrared spectroscopy and activity of c = o
文献类型：期刊论文
| 作者 | Wang, Jinyao2,3,4; Wang, Meiyan1,4; Hao, Jianmin2,3,4; Fujita, Shin-ichiro5; Arai, Masahiko5; Wu, Zhijian1; Zhao, Fengyu2,3 |
| 刊名 | Journal of supercritical fluids
 |
| 出版日期 | 2010-07-01 |
| 卷号 | 54期号:1页码:9-15 |
| 关键词 | Supercritical co2 Frequency shift Local softness Hydrogenation |
| ISSN号 | 0896-8446 |
| DOI | 10.1016/j.supflu.2010.03.002 |
| 通讯作者 | Wu, zhijian(zjwu@ciac.jl.cn) |
| 英文摘要 | The interactions between co2 and carbonyl compounds at different co2 pressures have been studied both experimentally and theoretically. in situ high-pressure ftir on carbonyl compounds, i.e., acetaldehyde, acetone, and crotonaldehyde, in supercritical co2 have been measured at various co2 pressures varying from 6 to 22 mpa. in order to get insights into the mechanism, theoretical study has been conducted concerning the effect of co2 on frequency shift of c = o in acetaldehyde, acetone, benzaldehyde, crotonaldehyde and cinnamaldehyde at different co2 pressures. it has been shown that the experimental frequency shifts can be well simulated by the theoretical model calculations using particular structures, in which a carbonyl compound interacts with a few co2 molecules, depending on the carbonyl compounds examined, except for acetaldehyde. the interaction energies between co2 and those carbonyl compounds are also given. in addition, the effect of co2 on hydrogenation of crotonaldehyde and benzaldehyde has been discussed by means of the local softness (s(+)) calculated at co2 pressures of 0-22 mpa, which can explain the reactivity difference in the crotonaldehyde and benzaldehyde hydrogenations in supercritical co2. (c) 2010 elsevier b.v. all rights reserved. |
| WOS关键词 | SELECTIVE HYDROGENATION ; SUPERCRITICAL FLUIDS ; MOLECULAR-INTERACTIONS ; CINNAMYL ALCOHOL ; METAL CATALYSTS ; AB-INITIO ; DIOXIDE ; CINNAMALDEHYDE ; COMPLEXES ; SOLVENT |
| WOS研究方向 | Chemistry ; Engineering |
| WOS类目 | Chemistry, Physical ; Engineering, Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000279364700002 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2411148 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wu, Zhijian |
| 作者单位 | 1.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China 2.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Electroanalyt Chem, Changchun 130022, Peoples R China 3.Chinese Acad Sci, Changchun Inst Appl Chem, Lab Green Chem & Proc, Changchun 130022, Peoples R China 4.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 5.Hokkaido Univ, Grad Sch Engn, Div Chem Proc Engn, Sapporo, Hokkaido 0608628, Japan |
| 推荐引用方式 GB/T 7714 | Wang, Jinyao,Wang, Meiyan,Hao, Jianmin,et al. Theoretical study on interaction between co2 and carbonyl compounds: influence of co2 on infrared spectroscopy and activity of c = o[J]. Journal of supercritical fluids,2010,54(1):9-15. |
| APA | Wang, Jinyao.,Wang, Meiyan.,Hao, Jianmin.,Fujita, Shin-ichiro.,Arai, Masahiko.,...&Zhao, Fengyu.(2010).Theoretical study on interaction between co2 and carbonyl compounds: influence of co2 on infrared spectroscopy and activity of c = o.Journal of supercritical fluids,54(1),9-15. |
| MLA | Wang, Jinyao,et al."Theoretical study on interaction between co2 and carbonyl compounds: influence of co2 on infrared spectroscopy and activity of c = o".Journal of supercritical fluids 54.1(2010):9-15. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。