Exploring the reactivity of hydrofluoropolyethers toward OH through a cost-effective protocol for calculating multiconformer transition state theory rate constants
LP Viegas - The Journal of Physical Chemistry A, 2018 - ACS Publications
In this work, we propose a cost-effective protocol for the calculation of rate constants within
the framework of multiconformer transition state theory. We have developed this …
the framework of multiconformer transition state theory. We have developed this …
Generation of 3-aminopropanamide and its cluster formation with nucleation precursors-a theoretical exploration
J Aswathi, D Janardanan - Chemosphere, 2024 - Elsevier
Aminoamides are formed in the atmospheric environments by the auto-oxidation of the
parent diamines. In this work, the oxidation chemistry of diamine (1, 3-Diaminopropane …
parent diamines. In this work, the oxidation chemistry of diamine (1, 3-Diaminopropane …
Computational study of H-abstraction reactions from CH3OCH2CH2Cl/CH3CH2OCH2CH2Cl by Cl atom and OH radical and fate of alkoxy radicals
JT Ye, FY Bai, XM Pan - Environmental Science and Pollution Research, 2016 - Springer
Multichannel gas-phase reactions of CH 3 OCH 2 CH 2 Cl/CH 3 CH 2 OCH 2 CH 2 Cl with
chlorine atom and hydroxyl radical have been investigated using ab initio method and …
chlorine atom and hydroxyl radical have been investigated using ab initio method and …
Theoretical Study on the Reactions of (CF3)2CFOCH3 + OH/Cl and Reaction of (CF3)2CFOCHO with Cl Atom
FY Bai, G Sun, X Wang, YQ Sun… - The Journal of …, 2015 - ACS Publications
Reactions of (CF3) 2CFOCH3 and (CF3) 2CFOCHO with hydroxyl radical and chlorine atom
are studied at the B3LYP and BHandHLYP/6-311+ G (d, p) levels along with the geometries …
are studied at the B3LYP and BHandHLYP/6-311+ G (d, p) levels along with the geometries …
Atmospheric chemistry of ethers, esters, and alcohols on the lifetimes, temperature dependence, and kinetic isotope effect: an example of CF 3 CX 2 CX 2 CX 2 OX …
FY Bai, X Wang, YQ Sun, RS Wang, XM Pan - RSC advances, 2016 - pubs.rsc.org
The dual-level direct dynamics method is employed to investigate the hydrogen abstraction
reaction of CF3CH2CH2CH2OH (CF3CD2CD2CD2OD) with OH (OD) radicals. Four …
reaction of CF3CH2CH2CH2OH (CF3CD2CD2CD2OD) with OH (OD) radicals. Four …
Theoretical study of H-atom abstraction reactions from CH3CH2OCH2CH3, CHF2CF2OCH2CF3 and CF3CH2OCH3 by NO3 radical & subsequent degradation
MY Li, FY Bai, XM Pan - Journal of Molecular Graphics and Modelling, 2019 - Elsevier
The nocturnal reactions of CH 3 CH 2 OCH 2 CH 3, CHF 2 CF 2 OCH 2 CF 3 and CF 3 CH 2
OCH 3 initiated by NO 3 radicals are important sources of alkyl radicals and nitric acids. In …
OCH 3 initiated by NO 3 radicals are important sources of alkyl radicals and nitric acids. In …
A theoretical investigation on kinetics, mechanism, and thermochemistry of the gas-phase reactions of methyl fluoroacetate with OH radicals and fate of alkoxy radical
BK Mishra, RC Deka - The Journal of Physical Chemistry A, 2014 - ACS Publications
We theoretically investigated OH-initiated hydrogen abstraction reactions of methyl
fluoroacetate (MFA) CH2FC (O) OCH3 at the MPWB1K level of theory in conjunction with the …
fluoroacetate (MFA) CH2FC (O) OCH3 at the MPWB1K level of theory in conjunction with the …
The molecular level study of the fate of the CH3CH2C(O)OCH(O)CH3 radical derived from ethyl propionate
ABSTRACT A quantum chemical study has been presented on the decomposition of
CH3CH2C (O) OCH (O•) CH3 which is derived from ethyl propionate (CH3CH2C (O) …
CH3CH2C (O) OCH (O•) CH3 which is derived from ethyl propionate (CH3CH2C (O) …
[HTML][HTML] Computational kinetic study on atmospheric oxidation reaction mechanism of 1-fluoro-2-methoxypropane with OH and ClO radicals
The knowledge of atmospheric chemistry has explained several reactions that occur in
atmosphere regarding volatile organic compounds (VOCs). In this original paper …
atmosphere regarding volatile organic compounds (VOCs). In this original paper …
Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K
BK Mishra, HJ Singh, L Tiwari - Journal of molecular modeling, 2014 - Springer
Theoretical investigations were carried out on the gas-phase reactions of CF 3 C (O) OCH 2
CH 3, ethyl trifluoroacetate (ETFA) with Cl atoms by means of modern density functional …
CH 3, ethyl trifluoroacetate (ETFA) with Cl atoms by means of modern density functional …