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atmospheric lifetime (11) 11
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rate constants (9) 9
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Journal of Fluorine Chemistry, ISSN 0022-1139, 05/2015, Volume 175, pp. 185 - 192
The mechanism, kinetics and thermochemistry of the reaction of (CF 3 ) 2 C(OH)CH 3 with OH radicals are theoretically investigated using DFT based M06-2X... 
Potential energy surface | M06-2X | Atmospheric lifetime | Global warming potentials | Rate coefficient | Fluorinated alcohols
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2015, Volume 113, Issue 5, pp. 508 - 520
Theoretical investigation has been carried out on the mechanism, kinetics and thermochemistry of the gas-phase reactions between CHF sub(2)CF sub(2)OCH sub(... 
Thermochemistry | Reaction kinetics | Carbon dioxide | Global warming | Density | Bonding | Heat of formation | Channels | Radicals
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2015, Volume 113, Issue 5, pp. 508 - 520
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2017, Volume 1119, pp. 1 - 9
Journal Article
Journal of Fluorine Chemistry, ISSN 0022-1139, 07/2015, Volume 175, pp. 185 - 192
Atmospheric chemistry of (CF3)2C(OH)CH3 is theoretically investigated for the first time using DFT based M06-2X method. Three important H-abstraction channels... 
Potential energy surface | M06-2X | Rate coefficient | Global warming potentials | Atmospheric lifetime | Fluorinated alcohols
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2015, Volume 113, Issue 5, pp. 508 - 520
Theoretical investigation has been carried out on the mechanism, kinetics and thermochemistry of the gas-phase reactions between CHF 2 CF 2 OCH 2 CF 3 and OH... 
CHF | 2 | M06-2X | CF | 3 | OCH | atmospheric lifetime | global warming potentials | OH radical | rate coefficient | ATMOSPHERIC CHEMISTRY | TEMPERATURE-DEPENDENCE | MECHANISM | CHLORINE ATOMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHF2CF2OCH2CF3 | CHEMISTRY, PHYSICAL | DENSITY FUNCTIONALS | UV SPECTRA | CL ATOMS | RATE CONSTANTS | GAS-PHASE REACTIONS | HYDROFLUOROETHERS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2019, Volume 721, pp. 141 - 148
[Display omitted] •First theoretical studies on the kinetics and mechanism of CF3CH2OCH2CF3 + Cl reaction.•Ab initio CCSD(T) and variational TST (CVT) are used... 
Atmospheric degradation | CF3CH2OCH2CF3 | Variational transition state theory | Kinetics | Cl Atoms | THERMOCHEMISTRY | CHLORINE ATOMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INITIATED OXIDATION | OH RADICALS | UV SPECTRA | GLOBAL WARMING POTENTIALS | RATE CONSTANTS | CHEMISTRY | HYDROFLUOROETHERS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2013, Volume 117, Issue 33, pp. 8010 - 8016
Theoretical investigations are carried out on the interaction between fluorinated dimethyl ethers (FDME, n F = 0–4) and the Cl atom. Short intermolecular... 
Quantum Theory | Chlorides - chemistry | Methyl Ethers - chemistry | Oxygen - chemistry | Electrons
Journal Article
New Journal of Chemistry, ISSN 1144-0546, 2014, Volume 38, Issue 7, pp. 2813 - 2822
A theoretical study on the mechanism and kinetics of the gas phase reactions of a volatile anaesthetic compound (CF3)2CHOCH2F (Sevoflurane) with the OH... 
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2017, Volume 1119, pp. 1 - 9
[Display omitted] •First theoretical study is performed on the kinetics and mechanism of the reaction of CHF2CF2CH2OH with OH radicals.•Important reaction... 
CHF2CF2CH2OH | Global warming potential | Atmospheric lifetime | Kinetics | H-abstraction reaction | OH radical | CHF | RATE COEFFICIENTS | HYDROGEN ABSTRACTION | DIRECT DYNAMICS | CHLORINE ATOMS | CHEMISTRY, PHYSICAL | DENSITY FUNCTIONALS | UV SPECTRA | CL ATOMS | ABSORPTION CROSS-SECTIONS | GAS-PHASE REACTIONS
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2013, Volume 1022, p. 50
Display Omitted 
Journal Article
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, ISSN 1089-5639, 08/2013, Volume 117, Issue 33, pp. 8010 - 8016-8010-8016
Theoretical investigations are carried out on the interaction between fluorinated dimethyl ethers (FDME, n sub(F) = 0-4) and the Cl atom. Short intermolecular... 
Dimethyl ether | Mathematical analysis | Formations | Charge transfer | Ethers | Fluorination | Density | Bonding
Journal Article
Green Chemistry, ISSN 1463-9262, 2016, Volume 18, Issue 15, pp. 4216 - 4227
A novel class of organo-nanocatalysts was fabricated by encapsulating magnetic Fe2O3@SiO2 nanoparticles with thiamine hydrochloride. Its catalytic application... 
GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY | BENIGN | ASYMMETRIC 1,3-DIPOLAR CYCLOADDITIONS | FRAMEWORK | CATALYST | MAGNETIC NANOPARTICLES | ENANTIOSELECTIVE CONSTRUCTION | CHEMISTRY, MULTIDISCIPLINARY | WATER | SPIROOXINDOLES
Journal Article
Green Chemistry, ISSN 1463-9262, 07/2016, Volume 18, Issue 15, pp. 4216 - 4227
A novel class of organo-nanocatalysts was fabricated by encapsulating magnetic Fe2O3[at]SiO2 nanoparticles with thiamine hydrochloride. Its catalytic... 
Oxygen | Synthesis | Catalysts | Hydrochlorides | Reaction kinetics | Catalysis | Nitrogen | Thiamine
Journal Article
ISSN 1144-0546, 7/2016, Volume 4, Issue 7, pp. 6148 - 6155
A mechanistic study on the hydrogen abstraction reaction of HFE-7100 (n-C 4 F 9 OCH 3 ) with atmospheric oxidants has been carried out in the gas-phase by... 
Journal Article
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