Theoretical investigation of atmospheric chemistry of volatile anaesthetic sevoflurane: reactions with the OH radicals and atmospheric fate of the alkoxy radical (CF 3) …
A theoretical study on the mechanism and kinetics of the gas phase reactions of a volatile
anaesthetic compound (CF3) 2CHOCH2F (Sevoflurane) with the OH radicals has been …
anaesthetic compound (CF3) 2CHOCH2F (Sevoflurane) with the OH radicals has been …
Atmospheric degradation of HCFO-1233zd (E) initiated by OH radical, Cl atom and O3 molecule: Kinetics, reaction mechanisms and implications
PK Rao, SP Gejji - Journal of Fluorine Chemistry, 2018 - Elsevier
A degradation of trans-CF 3 CH= CHCl (HCFO-1233zd (E)) by reaction with radical dotOH
radical, Cl atom and O 3 molecule over the temperature range 200–1000 K has been …
radical, Cl atom and O 3 molecule over the temperature range 200–1000 K has been …
Molecular insights for the HFO-1345fz+ X (X= Cl, O3 or NO3) reaction and fate of alkoxy radicals initiated by Cl: DFT investigations
PK Rao, SP Gejji - Journal of Fluorine Chemistry, 2017 - Elsevier
In the present work we investigate the reactions of HFO-1345fz (CF 3 CF 2 CH= CH 2) with
atomic Cl, O 3 molecule and NO 3 radical dot radical employing the CCSD (T)/6-311G (d …
atomic Cl, O 3 molecule and NO 3 radical dot radical employing the CCSD (T)/6-311G (d …
A DFT study on kinetics of the gas phase reactions of CH3CH2OCF3 with OH radicals and Cl atoms
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 …
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)
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 …
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 …
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 …
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 …
fluoroacetate (MFA) CH2FC (O) OCH3 at the MPWB1K level of theory in conjunction with the …
A computational perspective on the kinetics and thermochemistry of the gas phase reactions of 1, 1-dichlorodimethylether (DCDME) with OH radical at 298 K
BK Mishra, AK Chakrabartty, RC Deka - Molecular Physics, 2014 - Taylor & Francis
Kinetics and thermochemistry of the gas phase reactions between CH3OCHCl2 (DCDME)
and OH radical are investigated theoretically. The geometries and all the stationary points …
and OH radical are investigated theoretically. The geometries and all the stationary points …
Theoretical study on the kinetics and branching ratios of the gas phase reactions of 4, 4, 4-trifluorobutanal (TFB) with OH radical in the temperature range of 250–400 …
AK Chakrabartty, BK Mishra, D Bhattacharjee… - Journal of Fluorine …, 2013 - Elsevier
Qunatum mechanical calculations are carried out on the reactions of CF 3 CH 2 CH 2 CHO
(TFB) with OH radical by means of meta hybrid DFT methods. The geometries of the …
(TFB) with OH radical by means of meta hybrid DFT methods. The geometries of the …