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Titolo:
Theoretical study on the potential energy surface of the (CH2)-C-1+N2O reaction
Autore:
Liu, JJ; Feng, JK; Ding, YH; Ren, AM; Wang, SF; Sun, CC; Kong, FA;
Indirizzi:
Jilin Univ, State Key Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China Jilin Univ Changchun Jilin Peoples R China 130023 Jilin, Peoples R China Acad Sinica, Inst Chem, Lab Mol React Dynam, Beijing 100085, Peoples R China Acad Sinica Beijing Peoples R China 100085 ijing 100085, Peoples R China
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 24, volume: 105, anno: 2001,
pagine: 5885 - 5895
SICI:
1089-5639(20010621)105:24<5885:TSOTPE>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
KINETICS; N2O; CO2;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
16
Recensione:
Indirizzi per estratti:
Indirizzo: Feng, JK Jilin Univ, State Key Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China Jilin Univ Changchun Jilin Peoples R China 130023 eoples R China
Citazione:
J.J. Liu et al., "Theoretical study on the potential energy surface of the (CH2)-C-1+N2O reaction", J PHYS CH A, 105(24), 2001, pp. 5885-5895

Abstract

The 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 anenergy-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-1N2O reaction.

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Documento generato il 09/07/20 alle ore 20:19:50