A computational perspective on mechanism and kinetics of the reactions of CF3C (O) OCH2CF3 with OH radicals and Cl atoms at 298 K

NK Gour, RC Deka, HJ Singh, BK Mishra - Journal of Fluorine Chemistry, 2014 - Elsevier
Theoretical investigations are carried out on the gas-phase reactions of CF 3 C (O) OCH 2
CF 3, 2, 2, 2-trifluoroethyl trifluoroacetate (TFETFA) with OH radicals and Cl atoms by means …

A theoretical investigation on the kinetics, mechanism and thermochemistry of gas-phase reactions of methyl acetate with chlorine atoms at 298 K

RC Deka, BK Mishra - Chemical Physics Letters, 2014 - Elsevier
A theoretical study on the kinetic and thermochemistry of the reactions of CH 3 C (O) OCH 3
with Cl atoms is performed using DFT and ab initio methods. The formation of pre and post …

A DFT study on kinetics of the gas phase reactions of CH3CH2OCF3 with OH radicals and Cl atoms

BK Mishra, M Lily, AK Chakrabartty, RC Deka… - Journal of Fluorine …, 2014 - Elsevier
A theoretical study on the mechanism and kinetics of the gas phase reactions of CH 3 CH 2
OCF 3 (HFE-263) with the OH radicals and Cl atoms have been performed using meta …

Theoretical investigation on gas-phase reaction of CF3CH2OCH3 with OH radicals and fate of alkoxy radicals (CF3CH (O) OCH3/CF3CH2OCH2O)

BK Mishra, M Lily, RC Deka, AK Chandra - Journal of Molecular Graphics …, 2014 - Elsevier
Detailed theoretical investigation has been performed on the mechanism, kinetics and
thermochemistry of the gas phase reactions of CF 3 CH 2 OCH 3 (HFE-263fb2) with OH …

Theoretical investigation on the atmospheric fate of the CF 3 C (O) OCH (O) CF 3 radical: alpha-ester rearrangement vs. oxidation

BK Mishra - RSC Advances, 2014 - pubs.rsc.org
A detailed quantum chemical study is performed on the unimolecular decomposition
reaction of the alkoxy radical, CF3C (O) OCH (O) CF3 produced from CF3C (O) OCH2CF3 …

A theoretical investigation on the kinetics and reactivity of the gas-phase reactions of ethyl chlorodifluoroacetate with OH radical and Cl atom at 298 K

BK Mishra, AK Chakrabartty, RC Deka - Structural Chemistry, 2014 - Springer
The mechanism, kinetics, and thermochemistry of the gas-phase reactions of CF 2 ClC (O)
OCH 2 CH 3, ethyl chlorodifluoroacetate (ECDFA) with the OH radical and Cl atom are …

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 …

Theoretical study on the gas-phase reactions of ethyl butyrate with OH radicals at 298 K

NK Gour, RC Deka, HJ Singh, BK Mishra - Monatshefte für Chemie …, 2014 - Springer
Detailed theoretical investigation has been carried out on the mechanism, kinetics, and
thermochemistry of the gas-phase reactions of CH 3 CH 2 CH 2 C (O) OCH 2 CH 3 with OH …

Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K

RC Deka, BK Mishra - Structural Chemistry, 2014 - Springer
A theoretical study on the mechanism of the reactions of methyl difluoroacetate (MDFA) CF 2
HC (O) OCH 3 with Cl atoms is presented. Two conformers relatively close in energy have …

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 …