Computational studies on thermo-kinetics aspects of pyrolysis of isopropyl acetate and its methyl, bromide and hydroxyl derivatives
The gas-phase decomposition kinetics of isopropyl acetate (IPA) and its methyl, bromide
and hydroxyl derivatives into the corresponding acid and propene were investigated using …
and hydroxyl derivatives into the corresponding acid and propene were investigated using …
Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O 2 addition reaction pathways
Atmospheric oxidation of the naphthalene–OH adduct [C10H8OH]˙(R1) by molecular
oxygen in its triplet electronic ground state has been studied using density functional theory …
oxygen in its triplet electronic ground state has been studied using density functional theory …
Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the H abstraction pathway
Reaction mechanisms for the initial stages of naphthalene oxidation at high temperatures
(T≥ 600 K) have been studied theoretically using density functional theory along with …
(T≥ 600 K) have been studied theoretically using density functional theory along with …
Theoretical study on the mechanisms and kinetics of the β-elimination of 2, 2-dihaloethyltrihalosilanes (X= F, Cl, Br) compounds: a DFT study along with a natural …
The β-elimination kinetics of 2, 2-dihaloethyltrihalosilanes in the gas phase has been
studied computationally using density functional theory (DFT) along with the M06-2 x …
studied computationally using density functional theory (DFT) along with the M06-2 x …
Unveiling the structure‐reactivity relationship involved in the reaction mechanism of the HCl‐catalyzed alkyl t‐butyl ethers thermal decomposition. A computational …
The gas‐phase thermal decomposition of a series of alkyl t‐butyl ethers catalyzed by
hydrogen chloride is theoretically studied at the ωB97XD/6‐311++ g (d)//CCSD (T)/6‐311++ …
hydrogen chloride is theoretically studied at the ωB97XD/6‐311++ g (d)//CCSD (T)/6‐311++ …
Reaction mechanisms and kinetics of the isomerization processes of naphthalene peroxy radicals
The isomerization processes of naphthalene peroxy radicals [C 10 H 8–OH] radical dot–O 2
into bicyclic peroxy or oxy hydroperoxide radicals via ring closure and intramolecular …
into bicyclic peroxy or oxy hydroperoxide radicals via ring closure and intramolecular …
Kinetics and mechanisms of the thermal decomposition of 2-methyl-1, 3-dioxolane, 2, 2-dimethyl-1, 3-dioxolane, and cyclopentanone ethylene ketal in the gas phase …
The kinetics of the gas-phase thermal decomposition of 2-methyl-1, 3-dioxolane, 2, 2-
dimethyl-1, 3-dioxolane, and cyclopentanone ethylene ketal were determined in a static …
dimethyl-1, 3-dioxolane, and cyclopentanone ethylene ketal were determined in a static …
[HTML][HTML] Reaction mechanisms and kinetics of the β-elimination processes of compounds CHF2CH2SiFnMe3–n (n= 0–3): DFT and CBS-QB3 methods using Rice …
The gas-phase β-elimination kinetics of 2, 2-difluoroethyltrifluorosilane (1), 2, 2-
difluoroethylmethyldifluorosilane (2), 2, 2-difluoroethyldimethylfluorosilane (3), and 2, 2 …
difluoroethylmethyldifluorosilane (2), 2, 2-difluoroethyldimethylfluorosilane (3), and 2, 2 …
Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds
The thermal decomposition kinetics of allyl methyl amine, allyl methyl ether, and allyl methyl
sulfide in the gas phase has been studied theoretically using the M06-2 x/aug-cc-pVTZ …
sulfide in the gas phase has been studied theoretically using the M06-2 x/aug-cc-pVTZ …
Electrocyclic [1,5] hydrogen shift in the thermal elimination kinetics of phenyl acetate and p-tolyl acetate in the gas phase: a density functional theory study
The kinetics and mechanisms of thermal decomposition of phenyl acetate and p-tolyl acetate
in the gas phase were studied by means of electronic structure calculations using density …
in the gas phase were studied by means of electronic structure calculations using density …