First experimental observation on different ionic states of the tert-butoxy [(CH3)(3)CO center dot] radical

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	First experimental observation on different ionic states of the tert-butoxy [(CH3)(3)CO center dot] radical
	Sun, Z ; Zheng, SJ ; Wang, J ; Ge, MF ; Wang, DX
刊名	CHEMISTRY-A EUROPEAN JOURNAL
	2001-07-16
卷号	7 期号:14 页码:2995-2999
关键词	Density Functional Calculations Ionic States Photoelectron Spectroscopy Radicals
ISSN号	0947-6539
英文摘要	A continuous tert-butoxy (CH3)(3)CO. radical beam is produced in situ by respective pyrolysis of both (CH3)(3)CONO at 115(+/-0.5)degreesC and (CH3)(3)COOC(CH3)(3) at 87(+/-0.5)degreesC. By combining the HeI photoelectron (PE) spectrum with the improved density function theory (DFT) calculations, we have concluded that the (CH3)(3)CO. radical has C-3V symmetry and (X) over tilde E-2 ground state. The study does not only provide the ionization energies of different ionic states of the (CH3)(3)CO. radical for the first time, but also the first example in which there have been similar vibrational structures in different ionic states caused by removal of the electron on an orbital. It is also pointed out that (CH3)(3)CONO is a good source for obtaining the (CH3)(3)CO. radical beam, and that NO is a stable regent for the active radical. The results will promote the studies in electron spin resonance (ESR) research on the mechanisms of both the initiation of the formation of a new radical and the radical-chain polymerization in which the (CH3)(3)CO. radical participates.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000170058600003
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/77605]
专题	中国科学院化学研究所
通讯作者	Wang, DX
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Hebei Normal Univ, Open Lab Computat Quantum Chem, Shijiazhuang 050091, Peoples R China
推荐引用方式 GB/T 7714	Sun, Z,Zheng, SJ,Wang, J,et al. First experimental observation on different ionic states of the tert-butoxy [(CH3)(3)CO center dot] radical[J]. CHEMISTRY-A EUROPEAN JOURNAL,2001,7(14):2995-2999.
APA	Sun, Z,Zheng, SJ,Wang, J,Ge, MF,&Wang, DX.(2001).First experimental observation on different ionic states of the tert-butoxy [(CH3)(3)CO center dot] radical.CHEMISTRY-A EUROPEAN JOURNAL,7(14),2995-2999.
MLA	Sun, Z,et al."First experimental observation on different ionic states of the tert-butoxy [(CH3)(3)CO center dot] radical".CHEMISTRY-A EUROPEAN JOURNAL 7.14(2001):2995-2999.