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 …
Gas phase kinetics of 2, 2, 2-trifluoroethylbutyrate with the Cl atom: an experimental and theoretical study
G Srinivasulu, B Rajakumar - The Journal of Physical Chemistry A, 2015 - ACS Publications
The gas phase temperature dependent rate coefficients of Cl atoms with 2, 2, 2-
trifluoroethylbutyrate, CH3CH2CH2C (O) OCH2CF3, were measured in the temperature …
trifluoroethylbutyrate, CH3CH2CH2C (O) OCH2CF3, were measured in the temperature …
Atmospheric chemistry of CF 3 (CX 2) 2 CH 2 OH: rate coefficients and temperature dependence of reactions with chlorine atoms and the subsequent pathways of …
FY Bai, YJ Liu, X Wang, YQ Sun, XM Pan - RSC Advances, 2016 - pubs.rsc.org
The atmospheric and kinetic properties of CF3 (CX2) 2CH2OH (X= H, F) with chlorine atoms
were studied by density functional and canonical variational transition state theories in …
were studied by density functional and canonical variational transition state theories 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 …
Computational study on night-time reaction of 1, 1-Dichlorodimethylether (DCDME) CH3OCHCl2 with NO3 radical and the fortuity of alkoxy radical CH3OC (O) Cl2
Abstract Degradation of 1, 1-Dichlorodimethylether by NO 3 radical in the troposphere has
been modelled theoretically by employing Gaussian09 suite at BHandHLYP/6-311++ G (d …
been modelled theoretically by employing Gaussian09 suite at BHandHLYP/6-311++ G (d …
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) …
Oxidation pathways, kinetics and branching ratios of chloromethyl ethyl ether (CMEE) initiated by OH radicals and the fate of its product radical: an insight from a …
The OH-initiated oxidation reactions of chloromethyl ethyl ether (CH2ClOCH2CH3) have
been presented by using quantum calculation methods. The Minnesota functional (M06-2X) …
been presented by using quantum calculation methods. The Minnesota functional (M06-2X) …
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 …
Theoretical investigation on unimolecular decomposition of malonic acid: a potential sink for ketene
BK Mishra, AK Chakrabartty, D Bhattacharjee… - RSC Advances, 2014 - pubs.rsc.org
DFT and ab initio calculations are performed to study the unimolecular decmposition
pathways of malonic acid. The reaction is explored along three plausible decomposition …
pathways of malonic acid. The reaction is explored along three plausible decomposition …
Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CF 3 CF 2 CH (O•) OCH 3 …
D Bhattacharjee, BK Mishra, RC Deka - Journal of Molecular Modeling, 2015 - Springer
In the present work, theoretical study on the mechanism and kinetics of the gas-phase
reactions of CF 3 CF 2 CH 2 OCH 3 (HFE-365mcf3) with the OH radicals have been …
reactions of CF 3 CF 2 CH 2 OCH 3 (HFE-365mcf3) with the OH radicals have been …