ICCAS OpenIR
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
2001-07-16
Source PublicationCHEMISTRY-A EUROPEAN JOURNAL
ISSN0947-6539
Volume7Issue:14Pages:2995-2999
AbstractA 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.
KeywordDensity Functional Calculations Ionic States Photoelectron Spectroscopy Radicals
Indexed BySCI
Language英语
WOS IDWOS:000170058600003
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77606
Collection中国科学院化学研究所
Corresponding AuthorWang, DX
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Sun, Z]'s Articles
[Zheng, SJ]'s Articles
[Wang, J]'s Articles
Baidu academic
Similar articles in Baidu academic
[Sun, Z]'s Articles
[Zheng, SJ]'s Articles
[Wang, J]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Sun, Z]'s Articles
[Zheng, SJ]'s Articles
[Wang, J]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.