Study on the Product Formation of the Reaction between Criegee Compound and Propargyl Radical
Main Article Content
Abstract
Mechanism of the reaction between Criegee compound (CH2OO) and Propargyl radical (C3H3) has been studied by using the density functional theory DFT/M06-2X in conjunction with the 6-311++G(3df,2p) basis set for both optimization and single-point energy calculations. The calculated results indicate that mechanism of the C3H3 + CH2OO reaction can occur in two different directions: H-atom abstraction and/or addition. As a result, 11 various products have been created from this reaction; in which, P10 (OCHCHCHCHO + H) is the most thermodynamically stable product and the reaction path leading to the P7 (CH2-[cyc-CCHCHOO] + H) product is the most energetically and kinetically favorable channel.
Keywords
DFT, C3H3, M06-2X, 6-311 G(3df,2p)
Article Details
References
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https://doi.org/10.1039/b704260b
[3] L. Vereecken, J. S. Francisco, Theoretical studies of atmospheric reaction mechanisms in the troposphere. Chem. Soc. Rev. 41 (2012) 6259-6293.
https://doi.org/10.1039/c2cs35070j
[4] I. R. Slagle, D. Gutman, Kinetics of the reaction of C3H3 with molecular oxygen from 293-900 K, Symp. Int. Combust. Vol. 21 (1988) pp. 875-883.
https://doi.org/10.1016/S0082-0784(88)80319-9
[5] Y. Sakamoto, S. Inomata, J. Hirokawa, Oligomerization reaction of the Criegee intermediate leads to secondary organic aerosol formation in ethylene ozonolysis, J. Phys. Chem. A, 117 (2013) 12912-12921.
https://doi.org/10.1021/jp408672m
[6] J. H. Kroll, J. S. Clarke, N. M. Donahue, J. G. Anderson, Mechanism of HOx formation in the gas-phase ozone−alkene reaction. 1. direct, pressure-dependent measurements of prompt OH yields, J. Phys. Chem. A 105 (2001) 1554-1560.
https://doi.org/10.1021/jp002121r
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https://doi.org/10.1021/jp004136v
[8] Y. Zhao, D. G. Truhlar, A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions, J. Chem. Phys. 125 (2006) 194101-1 - 194101-18.
https://doi.org/10.1063/1.2370993
[9] Y. Zhao, D. G. Truhlar, Density functional for spectroscopy: no long-range self-interaction error, good performance for rydberg and charge-transfer states, and better performance on average than B3LYP for ground states, J. Phys. Chem. A 110 (2006) 13126-13130.
https://doi.org/10.1021/jp066479k
[10] G. E. Scuseria, C. L. Janssen, H. F. Schaefer III, An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations, J. Chem. Phys. 89 (1998) 7382-7387.
https://doi.org/10.1063/1.455269
[11] C. Gonzalez, H. B. Schlegel, An improved algorithm for reaction path following, J. Chem. Phys. 90 (1989) 2154-2161.
https://doi.org/10.1063/1.456010
[12] C. Gonzalez, H. B. Schlegel, Reaction path following in mass-weighted internal coordinates, J. Chem. Phys. 94 (1990) 5523-5527.
https://doi.org/10.1021/j100377a021