Theoretical study on the potential energy surface of the reaction ̇C3H5+NO

Hao Zhang; Yan Bo Sun; Ze Sheng Li; Chia Chung Sun

Theoretical study on the potential energy surface of the reaction ̇C₃H₅+NO

Hao Zhang^*, Yan Bo Sun, Ze Sheng Li, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

In this article, the singlet potential energy surface of the reaction ̇C₃H₅+NO was studied at CCSD (T)/6-311G (d, p//B3LYP/6-311G (d, p) levels. The most favorable pathway leading to the product P1 (CH₃CHO+HCN) is as follows: R(CH₃CH=ĊH+NO)→ m1 (trans-CH₃CH=CHNO)→ (cis-CH₃CH=CHNO)→m8(CCNO four-member ring)→Pl(CH₃CHO+HCN). In the title reaction, other products P2 (CH₃CHO+HNC), P3 (H₂CO+CH₃CN) and P4 (CH₃CCH+HNO) have also lower energies than the reactant, but the pathways leading to these products are all unfeasible in dynamics so that they are minor product channels. The comparison with the analogous C₂H₃+NO reaction was discussed. The two systems were analogous in the channels leading to the most favorable products P1 except that the former is feasible in kinetics and the latter is opposite.

Original language	English
Pages (from-to)	2390-2393
Number of pages	4
Journal	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume	27
Issue number	12
Publication status	Published - Dec 2006
Externally published	Yes

Keywords

Allyl radical (̇CH)
Nitric oxide (NO)
Potential energy surface

Cite this

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title = "Theoretical study on the potential energy surface of the reaction{\. }C3H5+NO",

abstract = "In this article, the singlet potential energy surface of the reaction{\. }C3H5+NO was studied at CCSD (T)/6-311G (d, p//B3LYP/6-311G (d, p) levels. The most favorable pathway leading to the product P1 (CH3CHO+HCN) is as follows: R(CH3CH=ĊH+NO)→ m1 (trans-CH3CH=CHNO)→ (cis-CH3CH=CHNO)→m8(CCNO four-member ring)→Pl(CH3CHO+HCN). In the title reaction, other products P2 (CH3CHO+HNC), P3 (H2CO+CH3CN) and P4 (CH3CCH+HNO) have also lower energies than the reactant, but the pathways leading to these products are all unfeasible in dynamics so that they are minor product channels. The comparison with the analogous C2H3+NO reaction was discussed. The two systems were analogous in the channels leading to the most favorable products P1 except that the former is feasible in kinetics and the latter is opposite.",

keywords = "Allyl radical {\.(}CH), Nitric oxide (NO), Potential energy surface",

author = "Hao Zhang and Sun, {Yan Bo} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2006",

month = dec,

language = "English",

volume = "27",

pages = "2390--2393",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "12",

}

TY - JOUR

T1 - Theoretical study on the potential energy surface of the reaction ̇C3H5+NO

AU - Zhang, Hao

AU - Sun, Yan Bo

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2006/12

Y1 - 2006/12

N2 - In this article, the singlet potential energy surface of the reaction ̇C3H5+NO was studied at CCSD (T)/6-311G (d, p//B3LYP/6-311G (d, p) levels. The most favorable pathway leading to the product P1 (CH3CHO+HCN) is as follows: R(CH3CH=ĊH+NO)→ m1 (trans-CH3CH=CHNO)→ (cis-CH3CH=CHNO)→m8(CCNO four-member ring)→Pl(CH3CHO+HCN). In the title reaction, other products P2 (CH3CHO+HNC), P3 (H2CO+CH3CN) and P4 (CH3CCH+HNO) have also lower energies than the reactant, but the pathways leading to these products are all unfeasible in dynamics so that they are minor product channels. The comparison with the analogous C2H3+NO reaction was discussed. The two systems were analogous in the channels leading to the most favorable products P1 except that the former is feasible in kinetics and the latter is opposite.

AB - In this article, the singlet potential energy surface of the reaction ̇C3H5+NO was studied at CCSD (T)/6-311G (d, p//B3LYP/6-311G (d, p) levels. The most favorable pathway leading to the product P1 (CH3CHO+HCN) is as follows: R(CH3CH=ĊH+NO)→ m1 (trans-CH3CH=CHNO)→ (cis-CH3CH=CHNO)→m8(CCNO four-member ring)→Pl(CH3CHO+HCN). In the title reaction, other products P2 (CH3CHO+HNC), P3 (H2CO+CH3CN) and P4 (CH3CCH+HNO) have also lower energies than the reactant, but the pathways leading to these products are all unfeasible in dynamics so that they are minor product channels. The comparison with the analogous C2H3+NO reaction was discussed. The two systems were analogous in the channels leading to the most favorable products P1 except that the former is feasible in kinetics and the latter is opposite.

KW - Allyl radical (̇CH)

KW - Nitric oxide (NO)

KW - Potential energy surface

UR - http://www.scopus.com/inward/record.url?scp=33846471632&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:33846471632

SN - 0251-0790

VL - 27

SP - 2390

EP - 2393

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 12

ER -

Theoretical study on the potential energy surface of the reaction ̇C₃H₅+NO

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Keywords

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