Theoretical study on interaction between CO(2) and carbonyl compounds: Influence of CO(2) on infrared spectroscopy and activity of C = O

	Theoretical study on interaction between CO(2) and carbonyl compounds: Influence of CO(2) on infrared spectroscopy and activity of C = O
	Wang JY ; Wang MY ; Hao JM ; Fujita S ; Arai M ; Wu ZJ ; Zhao FY
刊名	journal of supercritical fluids
	2010
卷号	54 期号:1 页码:9-15
关键词	SELECTIVE HYDROGENATION SUPERCRITICAL FLUIDS MOLECULAR-INTERACTIONS CINNAMYL ALCOHOL METAL CATALYSTS AB-INITIO DIOXIDE CINNAMALDEHYDE COMPLEXES SOLVENT
ISSN号	0896-8446
通讯作者	wu zj
中文摘要	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.
收录类别	SCI收录期刊论文
语种	英语
公开日期	2012-04-26
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/43624]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Wang JY,Wang MY,Hao JM,et al. Theoretical study on interaction between CO(2) and carbonyl compounds: Influence of CO(2) on infrared spectroscopy and activity of C = O[J]. journal of supercritical fluids,2010,54(1):9-15.
APA	Wang JY.,Wang MY.,Hao JM.,Fujita S.,Arai M.,...&Zhao FY.(2010).Theoretical study on interaction between CO(2) and carbonyl compounds: Influence of CO(2) on infrared spectroscopy and activity of C = O.journal of supercritical fluids,54(1),9-15.
MLA	Wang JY,et al."Theoretical study on interaction between CO(2) and carbonyl compounds: Influence of CO(2) on infrared spectroscopy and activity of C = O".journal of supercritical fluids 54.1(2010):9-15.