ICCAS OpenIR
Density functional investigation on the cycloreversion of cyclobutane radical cation: new reaction mechanism
Qu, ZW; Zhu, H; Zhang, XD; Ai, XC; Zhang, JP; Zhang, XK; Zhang, QY
2002-07-10
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume360Issue:3-4Pages:283-288
AbstractThe cycloreversion of cyclobutane radical cation (1 c-C4H8.+)has been investigated in detail at the UB3LYP/6-31++G(d,p) level of theory. The 'rotating' mechanism of cycloreversion via the 'tightly bound' intermediate of tetramethylene radical cation (2 CH2CH2CH2CH2.+) has been revealed for the first time, It is shown that both the present 'rotating' mechanism and the previous 'shifting' one via the 'loosely bound' complex (3 C2H4 . C2H4.+) may compete intensively with each other for this reaction, leading to the low-lying isomers (4 c-CH2CH2CH-CH3.+ and 5 CH3CH2CHCH2.+) in low temperature but to the dissociation products 6 C2H4 + C2H4.+ in high temperature above 600 K. (C) 2002 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000177136800014
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79468
Collection中国科学院化学研究所
Corresponding AuthorQu, ZW
Affiliation1.Chinese Acad Sci, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
Recommended Citation
GB/T 7714
Qu, ZW,Zhu, H,Zhang, XD,et al. Density functional investigation on the cycloreversion of cyclobutane radical cation: new reaction mechanism[J]. CHEMICAL PHYSICS LETTERS,2002,360(3-4):283-288.
APA Qu, ZW.,Zhu, H.,Zhang, XD.,Ai, XC.,Zhang, JP.,...&Zhang, QY.(2002).Density functional investigation on the cycloreversion of cyclobutane radical cation: new reaction mechanism.CHEMICAL PHYSICS LETTERS,360(3-4),283-288.
MLA Qu, ZW,et al."Density functional investigation on the cycloreversion of cyclobutane radical cation: new reaction mechanism".CHEMICAL PHYSICS LETTERS 360.3-4(2002):283-288.
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