Reaction kinetic studies of CCl2 (X̃(0,0,0)) with C2H2 and H2O molecules

Liu, Yunzhen; Zhang, Zhiqiang; Li, Pei; Chen, Yang; Chen, Congxiang

doi:10.1016/j.chemphys.2004.06.016

Cited by 4 publications

(1 citation statement)

References 38 publications

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“…The pulsed laser photolysis/laser-induced fluorescence (LP-LIF) experiments were performed in a stainless steel flow reactor, which is similar to those described in detail previously. − Briefly, HCF radicals were generated from the photolysis of CHFBr 2 with the softly focused 213 nm irradiation of a frequency-quintupled Nd:YAG laser (New wave, repetition rate of 10 Hz). A 50 cm focal length quartz lens focused the beam into the center of the reaction cell.…”

Section: Methodsmentioning

confidence: 99%

Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and Alcohol Molecules

Yang

Zhang

et al. 2005

J. Phys. Chem. A

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HCF(X1A') radicals were produced by laser photolysis of CHFBr2 at 213 nm and were electronically excited from the ground state to A1A''(030) at 492.7 nm with a dye laser pumped by a Nd:YAG laser. With the analysis of the lifetime of the time-resolved total fluorescence signals collected in the reaction cell where the total pressure was fixed to be 14.0 Torr, the quenching data of HCF(A1A'') by alkane and alcohol molecules at room temperature were derived from variation of pseudo-first-order rate constant with different quencher pressures. It is found that the quenching rate constants are close to the collision rate constants (10(-10) cm3 molecule(-1) s(-1)), indicating the long-range attractive forces between the collision partners play an important role in the entrance channel of quenching process. Several kinetic models were applied to analyze the mechanism of the quenching process. The complex formation cross sections are calculated with the collision complex model. Correlations of the quenching rate constant for the removal of the HCF(A1A'') state with ionization potential of the quenching partners show that the insertion reactive mechanism is probably the dominant reaction channel, which is analogous to the behaviors of other three-atom carbenes in corresponding electronic states.

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Section: Methodsmentioning

confidence: 99%

Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and Alcohol Molecules

Yang

Zhang

et al. 2005

J. Phys. Chem. A

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Theoretical study on the methyl radical with chlorinated methyl radicals CH_3−nCl_n (n = 1, 2, 3) and CCl₂

Wang

Zhang

et al. 2007

J Comput Chem

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Radical-radical reactions involving chlorinated methyl radicals are particularly important in the mechanism of combustion of chlorinated hydrocarbons. Yet, they are usually difficult to study experimentally. In this paper, four chloride-related radical-radical reactions, i.e., CH3+CH(3-n)Cln (n = 1, 2, 3) and CH3+CCl2, are theoretically studied for the first time by means of the Gaussian-3//B3LYP potential energy surface survey combined with the master equation study over a wide range of temperatures and pressures. Our calculated results show that the three CH3+CH(3-n)Cln reactions can barrierlessly generate the former two kinetically allowed products P1 H(2)C=C(H)(3-n)Cl(n-1)+HCl and P2 CH3CH(3-n)Cl(n-1)+Cl with the very high predominance of P1 over P2. For the CH3 reaction with the biradical CCl2, which inevitably takes place during the CH3+CCl3 reaction and yet has never been studied experimentally or theoretically, H(2)C=CCl2+H and H(2)C=C(H)Cl+Cl are predicted to be the respective major and minor products. The results are compared with the recent laser photolysis/photoionization mass spectroscopy study on the CH3+CH(3-n)Cln (n = 1, 2, 3) reactions. The predicted rate constants and product branching ratios of the CH3+CCl2 reaction await future experimental verification.

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Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction

Gómez

Azcárate

Codnia

et al. 2020

Computational and Theoretical Chemistry

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Reaction kinetic studies of CCl2 (X̃(0,0,0)) with C2H2 and H2O molecules

Cited by 4 publications

References 38 publications

Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and Alcohol Molecules

Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and Alcohol Molecules

Theoretical study on the methyl radical with chlorinated methyl radicals CH_3−nCl_n (n = 1, 2, 3) and CCl₂

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction

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Reaction kinetic studies of CCl2 (X̃(0,0,0)) with C2H2 and H2O molecules

Cited by 4 publications

References 38 publications

Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and Alcohol Molecules

Time-Resolved Kinetic Studies on Quenching of HCF(ÃA‘‘) by Alkane and Alcohol Molecules

Theoretical study on the methyl radical with chlorinated methyl radicals CH3−nCln (n = 1, 2, 3) and CCl2

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction

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Product

Resources

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Theoretical study on the methyl radical with chlorinated methyl radicals CH_3−nCl_n (n = 1, 2, 3) and CCl₂

Quantum chemical and kinetic study of the CCl2 + HCl → CHCl3 insertion reaction