Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water

	Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water
	Li, J; Qu, YQ; Han, KL; Lu, SW; He, GZ
刊名	chemical journal of chinese universities-chinese
	2006-04-10
卷号	27 期号:4 页码:708-710
关键词	selane triethylamine CPCM solvent effect tetrahydrofuran
英文摘要	a detailed mechanism for the formation of selane (h2se) from se-co-h2o system in the presence of triethylamine was studied by density functional theory calculations at the b3lyp/6-31g** level. the solvent effect is assessed by the cpcm method at the same level. the calculations suggest that the reaction proceeds through three transition states with energies barriers of 45.4, 8.4 and 19.9 kj/mol in solvent tetrahydrofuran, respectively. the intermediate compound [ ( hoocse-) (.) ( base (.) h+ )] whose stability is close to that of the product, may coexist with amine salt of hydrogen selenide [( hse- ] (.) [ base (.) h+]) and works as a reductant according to the results of theoretical calculations.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	monoxide water
收录类别	SCI
语种	英语
WOS记录号	WOS:000236899200029
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140232]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Li, J,Qu, YQ,Han, KL,et al. Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water[J]. chemical journal of chinese universities-chinese,2006,27(4):708-710.
APA	Li, J,Qu, YQ,Han, KL,Lu, SW,&He, GZ.(2006).Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water.chemical journal of chinese universities-chinese,27(4),708-710.
MLA	Li, J,et al."Formation mechanism of selane from the reaction system of selenium, carbon monooxide and water".chemical journal of chinese universities-chinese 27.4(2006):708-710.