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Abstract:
The H-atom abstractions of benzaldehyde by H/Ö/OH/CH3/HO2/O2 are calculated by the RRKM-Master Equation at CCSD(T)/cc-pVTZ//M06-2X/6-311+g(d, p)level to predict reaction rate coefficients. The calculated rate coefficients of benzaldehyde +OH are generally in good agreement with literature measurements. A random sampling method is used to estimate the global uncertainty. A comparison between benzaldehyde and acetaldehyde reveals that their rate coefficients are consistent only in H-abstractions by H and HO2, but conflictive in other reactions, especially in the case of OH attacking. This study theoretically proves the unreasonableness of direct analogy of H-atom abstraction reactions of benzaldehyde from acetaldehyde. © 2022, Journal Press of Tianjin University. All right reserved.
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Source :
Journal of Combustion Science and Technology
ISSN: 1006-8740
Year: 2022
Issue: 1
Volume: 28
Page: 78-84
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 2
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