Utilization of generalized energy-based fragmentation method on the study of hydrogen abstraction reactions of large methyl esters
Sign Up to like & getrecommendations! Published in 2018 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2017.12.021
Abstract: Abstract Accurate reaction energies and barrier heights are essential for the construction of reliable combustion kinetics models of various fuels. Nevertheless, the computational cost for electronic energy calculations using high-level ab initio methods increases dramatically… read more here.
Keywords: abstraction reactions; energy; chemistry; hydrogen abstraction ... See more keywords
Theoretical Investigation on H-Abstraction Reactions of Silanes with H and CH3 Attacking: A Comparative Study with Alkane Counterparts
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c07031
Abstract: Silicon-based organic precursors are widely applied in the vapor-fed flame synthesis of monocrystalline silicon, silicon dioxide, and silicon nitride. Due to the lack of kinetic investigations on reactions of silicon-based organic precursors, rate constants were… read more here.
Keywords: silicon; ch3 attacking; abstraction reactions; alkane counterparts ... See more keywords
Reaction Mechanisms and Kinetics of the Hydrogen Abstraction Reactions of C4–C6 Alkenes with Hydroxyl Radical: A Theoretical Exploration
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms20061275
Abstract: The reaction of alkenes with hydroxyl (OH) radical is of great importance to atmospheric and combustion chemistry. This work used a combined ab initio/transition state theory (TST) method to study the reaction mechanisms and kinetics… read more here.
Keywords: abstraction reactions; alkenes hydroxyl; hydroxyl radical; reaction mechanisms ... See more keywords
A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24098192
Abstract: All practically possible hydrogen abstraction reactions for guanosine and uridine have been investigated through quantum chemical calculations of energy barriers and rate constants. This was done at the level of density functional theory (DFT) with… read more here.
Keywords: abstraction reactions; hydrogen; guanosine uridine; hydrogen abstraction ... See more keywords
Current Status of the X + C2H6 [X ≡ H, F(2P), Cl(2P), O(3P), OH] Hydrogen Abstraction Reactions: A Theoretical Review
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27123773
Abstract: This paper is a detailed review of the chemistry of medium-size reactive systems using the following hydrogen abstraction reactions with ethane, X + C2H6 → HX + C2H5; X ≡ H, F(2P), Cl(2P), O(3P) and… read more here.
Keywords: review; abstraction reactions; hydrogen; kinetics dynamics ... See more keywords