ICCAS OpenIR
Theoretical studies on the mechanism and kinetics of the reaction of F atom with NCO radical
Zhou, ZY; Guo, L; Gao, HW
2003-02-01
Source PublicationINTERNATIONAL JOURNAL OF CHEMICAL KINETICS
ISSN0538-8066
Volume35Issue:2Pages:52-60
AbstractThe reaction of a F atom with an NCO radical was studied at 6-311+g* level, using DFT methods. All geometries, vibrational frequencies, and energies of different stationary points were calculated by HF, UMP2, and DFT methods, and the results agreed with the experimental values. The vibrational frequencies and vibrational modes of the reactant, intermediates, transition states, and products were calculated and the changes of these frequencies and modes were analyzed. Simultaneously, the vibrational modes of various species were assigned. The relationship and the change among these confirmed the mechanism of the reaction and the process of electron transfer. The major channel for the reaction was found to be the cis-channel. At the same time the rate constant was estimated, A new method of analyzing reaction mechanism is also presented. (C) 2002 Wiley Periodicals, Inc.
DOI10.1002/kin.10102
Indexed BySCI
Language英语
WOS IDWOS:000180425400002
PublisherJOHN WILEY & SONS INC
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80730
Collection中国科学院化学研究所
Corresponding AuthorZhou, ZY
Affiliation1.Oufu Normal Univ, Dept Chem, Shandong 273165, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable, Beijing 100080, Peoples R China
3.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
Recommended Citation
GB/T 7714
Zhou, ZY,Guo, L,Gao, HW. Theoretical studies on the mechanism and kinetics of the reaction of F atom with NCO radical[J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS,2003,35(2):52-60.
APA Zhou, ZY,Guo, L,&Gao, HW.(2003).Theoretical studies on the mechanism and kinetics of the reaction of F atom with NCO radical.INTERNATIONAL JOURNAL OF CHEMICAL KINETICS,35(2),52-60.
MLA Zhou, ZY,et al."Theoretical studies on the mechanism and kinetics of the reaction of F atom with NCO radical".INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 35.2(2003):52-60.
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