Journal ArticleDOI
A DFT study on kinetics of the gas phase reactions of CH3CH2OCF3 with OH radicals and Cl atoms
TLDR
A theoretical study on the mechanism and kinetics of gas phase reactions of CH 3 CH 2 OCF 3 (HFE-263) with the OH radicals and Cl atoms have been performed using meta-hybrid density functional MPWB1K method and 6-31+G(d,p) basis set as discussed by the authors.About:
This article is published in Journal of Fluorine Chemistry.The article was published on 2014-03-01. It has received 17 citations till now. The article focuses on the topics: Hydrogen atom abstraction & Reaction rate constant.read more
Citations
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The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder
TL;DR: It is theoretically proved that ABC dry powder extinguishes the fire mainly by chemical inhibition on H and OH radicals.
Journal ArticleDOI
Experimental and theoretical studies on the effect of Al(OH)3 on the fire-extinguishing performance of superfine ABC dry powder
TL;DR: A new type of dry powder fire extinguishing agent was prepared, which was called composite superfine dry powder with aluminum trihydrate (CSFP-ATH) as discussed by the authors, which was characterized by laser particle size analysis, scanning electron microscope (SEM), thermal gravity analyzer (TGA), transform infrared spectroscopy(FTIR) analyzer and differential scanning calorimetry (DSC).
Journal ArticleDOI
Theoretical investigation on gas-phase reaction of CF3CH2OCH3 with OH radicals and fate of alkoxy radicals (CF3CH(O•)OCH3/CF3CH2OCH2O•).
TL;DR: Detailed theoretical investigation has been performed on the mechanism, kinetics and thermochemistry of the gas phase reactions of CF3CH2OCH3 with OH radicals using ab-initio and DFT methods, revealing that hydrogen abstraction from the CH2 group is thermodynamically and kinetically more facile than that from theCH3 group.
Journal ArticleDOI
Atmospheric Oxidation Mechanism and Kinetics of Hydrofluoroethers, CH3OCF3, CH3OCHF2, and CHF2OCH2CF3, by OH Radical: A Theoretical Study
TL;DR: The reaction mechanism of two segregated hydrofluoroethers, CH3OCF3 and CH3OCHF2, and a nonsegregated HFE, CHF2OCH2CF3 (HFE-245fa2), with OH radical is studied using electronic structure calculations.
Journal ArticleDOI
Theoretical study on the gas-phase reactions of ethyl butyrate with OH radicals at 298 K
TL;DR: In this article, the mechanism, kinetics, and thermochem-istry of the gas-phase reactions of CH3CH2CH2C(O) OCH2 CH3 with OH radicals using a modern DFT func- tional was investigated.
References
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI
An improved algorithm for reaction path following
TL;DR: In this article, a second order algorithm for finding points on a steepest descent path from the transition state of the reactants and products is presented. But the points are optimized so that the segment of the reaction path between any two adjacent points is given by an arc of a circle, and the gradient at each point is tangent to the path.
Journal ArticleDOI
Stratospheric sink for chlorofluoromethanes: chlorine atomc-atalysed destruction of ozone
Mario J. Molina,F. S. Rowland +1 more
TL;DR: Chlorofluoromethanes are being added to the environment in steadily increasing amounts as discussed by the authors and these compounds are chemically inert and may remain in the atmosphere for 40 to 150 years, and concentrations can be expected to reach 10 to 30 times present levels.
Journal ArticleDOI
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.
TL;DR: The M05-2X functional has the best performance for thermochemical kinetics, noncovalent interactions (especially weak interaction, hydrogen bonding, π···π stacking, and interactions energies of nucleobases), and alkyl bond dissociation energies and the best composite results for energetics, excluding metals.
Journal ArticleDOI
Current status of transition-state theory
TL;DR: In this article, the authors present an overview of the current status of transition-state theory and its generalizations, including recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, progress in the theory and application of transitionstate theory to condensed-phase reactions, and insight into the relation of transition state theory to accurate quantum dynamics.
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