ICCAS OpenIR
Reaction of propargyl with oxygen
Dong, F; Wang, SF; Kong, FA
2003-11-06
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume107Issue:44Pages:9374-9379
AbstractThe elementary reaction of the propargyl radical with the oxygen molecule was experimentally and theoretically investigated. The C3H3 radical was produced by laser photolysis Of C3H3Br at 248 nm. Nascent vibrationally excited products HCO, CO2, and CO were recorded by time-resolved Fourier transform infrared spectroscopy. The reaction channels of H2C2O + HCO (1), CH3CO + CO (2), and C2H3 + CO2 (4) were identified. For the nascent product CO molecules, a vibrational temperature of 4300 200 K was measured. For the CO2 product, an inverse vibrational population at nu = 2 was found. The reaction mechanisms were theoretically investigated by ab initio calculations at the UB3LYP/6-31 ++G(d,p) level. The calculated results are in agreement with the experimental observations. The highest energy barriers in both channels 1 and 2 are 11.5 kcal/mol, so that the two channels occur at moderate temperature. The energy barrier in channel 4 is 49.3 kcal/mol, restricting the formation of CO2 to high temperature. These predictions were verified by the quenching effect of argon gas.
DOI10.1021/jp027202x
Indexed BySCI
Language英语
WOS IDWOS:000186282000015
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80080
Collection中国科学院化学研究所
Corresponding AuthorKong, FA
AffiliationChinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Dong, F,Wang, SF,Kong, FA. Reaction of propargyl with oxygen[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(44):9374-9379.
APA Dong, F,Wang, SF,&Kong, FA.(2003).Reaction of propargyl with oxygen.JOURNAL OF PHYSICAL CHEMISTRY A,107(44),9374-9379.
MLA Dong, F,et al."Reaction of propargyl with oxygen".JOURNAL OF PHYSICAL CHEMISTRY A 107.44(2003):9374-9379.
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