A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals

Wang, Yongcheng; Dai, Guoliang; Geng, Zhi‐Yuan; Ling-Ling, Lü; Wang, Dongmei

doi:10.3866/pku.whxb20040903

Cited by 2 publications

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“…采用 G3B3 20 图 2 CH3CHC(CH3)COOCH3+O3在 G3B3 水平上的势能剖面 Fig. 2 Potential energy profile for CH3CHC(CH3)COOCH3+O3 reaction at the G3B3 level 表 1 200-1200 K 温度范围内速率常数 k(cm 3 •molecule -1 •s -1 )随温度的变化 Table 1 Rate constants calculated at the temperature over the range of 200-1200 K (7) Vol.29…”

Section: 计算方法mentioning

confidence: 99%

Computational Study of the Reaction Mechanism and Kinetics of CH3CHC(CH3)COOCH3 Ozonolysis

Zhang¹,

Wang²,

Liu³

et al. 2013

Acta Physico-Chimica Sinica

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The reaction mechanism for the ozonolysis of trans-CH3CHC(CH3)COOCH3 as well as the isomerization reaction of CH3CHOO and CH3OC(O)C(CH3)OO) without and with a water molecule were investigated at the G3B3 level. The profile of the potential energy surface (PES) was constructed. Adding ozone to trans-CH3CHC(CH3)COOCH3 via a cyclic transition state to produce a highly unstable primary ozonide that can decompose readily to form P1 (CH3CHOO + CH3OC(O)C(CH3)O) and P2 (CH3CHO + CH3OC(O)C(CH3)OO) because the bond breaks in different positions. The total rate constants over the temperature range of 200-1200 K are obtained using the conventional transition state theory with Wigner tunneling correction. The calculated rate constant is 7.55×10 -18 cm 3 •molecule -1 •s -1 at 294 K, in good agreement with previous experimental data for similar reactions. The isomerization reaction of CH3CHOO and CH3OC (O)C(CH3)OO) with a water molecule can occur via α-addition process and β-hydrogen transfer mechanism. The former is more favorable than the latter. Compared with the naked isomerization reactions of CH3CHOO and CH3OC(O)C(CH3)OO), the presence of water molecules makes isomerization reactions

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Section: 计算方法mentioning

confidence: 99%

Computational Study of the Reaction Mechanism and Kinetics of CH3CHC(CH3)COOCH3 Ozonolysis

Zhang¹,

Wang²,

Liu³

et al. 2013

Acta Physico-Chimica Sinica

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Experimental Study of C2Cl3+NO2 Reaction

Xiang

Liu

2007

Chinese Journal of Chemical Physics

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The free radical reaction of C2Cl3 with NO2 was investigated by step-scan time-resolved FTIR (TR-FTIR) emission spectroscopy. Due to the vibrationally excited products of Cl2CO, NO, and CO, strong IR emission bands were observed with high resolution TR-FTIR spectra. Four reaction channels forming C2Cl3O+NO, CCl3CO+NO, CO+NO+CCl3, and ClCNO+Cl2CO were elucidated, respectively. Spectral fitting showed that the product CO was highly vibrationally excited with the nascent average vibrational energy of {60.2 kJ/mol}. Possible reaction mechanism via intermediates C2Cl3NO2 and C2Cl3ONO was proposed.

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A Density Functional Theory (DFT) Study on the Reaction of Ozone with Ethylene Radicals

Cited by 2 publications

References 0 publications

Computational Study of the Reaction Mechanism and Kinetics of CH<sub>3</sub>CHC(CH<sub>3</sub>)COOCH<sub>3</sub> Ozonolysis

Computational Study of the Reaction Mechanism and Kinetics of CH<sub>3</sub>CHC(CH<sub>3</sub>)COOCH<sub>3</sub> Ozonolysis

Experimental Study of C2Cl3+NO2 Reaction

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