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 …
Quantum Chemical and Chemical Kinetic Investigation on Hydrogen Abstraction Reactions of CF3CF2C(O)OCH3 and CHF2CF2C(O)OCH3 with OH Radicals …
K Guleria, R Subramanian - ACS Earth and Space Chemistry, 2022 - ACS Publications
We performed extensive theoretical calculations to study the mechanisms, thermochemistry,
and kinetics of hydrogen abstraction reactions of CF3CF2C (O) OCH3 and CHF2CF2C (O) …
and kinetics of hydrogen abstraction reactions of CF3CF2C (O) OCH3 and CHF2CF2C (O) …
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of HFE-449mec-f with OH radicals and Cl atom
RC Deka, BK Mishra - Journal of Molecular Graphics and Modelling, 2014 - Elsevier
A theoretical study on the mechanism and kinetics of the gas phase reactions of CF 3
CHFCF 2 OCH 2 CF 3 (HFE-449mec-f) with the OH radicals and Cl atom have been …
CHFCF 2 OCH 2 CF 3 (HFE-449mec-f) with the OH radicals and Cl atom have been …
A computational perspective on mechanism and kinetics of the reactions of CF3C (O) OCH2CF3 with OH radicals and Cl atoms at 298 K
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 …
CF 3, 2, 2, 2-trifluoroethyl trifluoroacetate (TFETFA) with OH radicals and Cl atoms by means …
Theoretical investigation of the gas-phase reactions of CF2ClC(O)OCH3 with the hydroxyl radical and the chlorine atom at 298 K
BK Mishra, AK Chakrabartty, RC Deka - Journal of molecular modeling, 2013 - Springer
A Theoretical study on the mechanism of the reactions of CF 2 ClC (O) OCH 3 with the OH
radical and Cl atom is presented. Geometry optimization and frequency calculations have …
radical and Cl atom is presented. Geometry optimization and frequency calculations have …
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 …
CHF 2 CF 2 OCHF 2: conformational analysis and direct dynamics study of its reaction with Cl atoms and atmospheric fate
B Baidya, M Lily, D Patgiri, S Hynniewta… - New Journal of …, 2020 - pubs.rsc.org
Ten distinct conformers of a CHF2CF2OCHF2 molecule are identified from the exploration of
the conformational space and the potential energy profile of the same is constructed from …
the conformational space and the potential energy profile of the same is constructed from …
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 …