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Theoretical study on the potential energy surface of the (CH2)-C-1+N2O reaction
Liu, JJ; Feng, JK; Ding, YH; Ren, AM; Wang, SF; Sun, CC; Kong, FA
2001-06-21
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume105Issue:24Pages:5885-5895
AbstractThe complex potential energy surface for the reaction of singlet methylene((CH2)-C-1) with nitrous oxide (N2O) has been investigated in detail using B3LYP/6-31G(d,p) and single-point QCISD(T)/6-311G(d,p) methods. The association of (CH2)-C-1 with N2O was found to be a barrierless process forming an energy-rich adduct CH2-NNO (al). Our calculations show that the products P-1(N-2+H2CO) and P-13(NO+HCN+H) are the major products for the title reaction. The other products, including CO and H-2, are minor products. The product Pi(N2+H2CO) can be obtained through R -->a(1)-->a(2)-->b --> P-1(N-2+H2CO) (rl), whereas the product P-13(NO+HCN+H) can be obtained through two competitive channels R -->a(1)-->P-4(HNO+HCN)-->P-13(NO+HCN+H) (r8) and R -->a(1)-->a(2)-->P-5(NO+H2CN)-->P-13(NO+HCN+H) (r12). At high temperatures, the;direct abstraction channel leading to product N-2+H2CO may become feasible. Our work can assist experiments to identify the products of the (CH2)-C-1+N2O reaction.
DOI10.1021/jp001524o
Indexed BySCI
Language英语
WOS IDWOS:000169371300024
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77408
Collection中国科学院化学研究所
Corresponding AuthorFeng, JK
Affiliation1.Jilin Univ, State Key Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China
2.Acad Sinica, Inst Chem, Lab Mol React Dynam, Beijing 100085, Peoples R China
Recommended Citation
GB/T 7714
Liu, JJ,Feng, JK,Ding, YH,et al. Theoretical study on the potential energy surface of the (CH2)-C-1+N2O reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2001,105(24):5885-5895.
APA Liu, JJ.,Feng, JK.,Ding, YH.,Ren, AM.,Wang, SF.,...&Kong, FA.(2001).Theoretical study on the potential energy surface of the (CH2)-C-1+N2O reaction.JOURNAL OF PHYSICAL CHEMISTRY A,105(24),5885-5895.
MLA Liu, JJ,et al."Theoretical study on the potential energy surface of the (CH2)-C-1+N2O reaction".JOURNAL OF PHYSICAL CHEMISTRY A 105.24(2001):5885-5895.
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