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 …
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 …
Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations
Pathway for dissociation of multihalogenated alkyls is observed to be competitive between
molecular and atomic elimination products. Factors such as molecular structure, temperature …
molecular and atomic elimination products. Factors such as molecular structure, temperature …
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 …
Anharmonic effect of the decomposition reaction of the CF3CCl2O radical
Q Li, W Xia, L Yao, Y Shao - Canadian Journal of Chemistry, 2012 - cdnsciencepub.com
The rate constant of the unimolecular decomposition reaction of the CF3CCl2O radical was
calculated by using the method proposed by Yao and Lin (YL method). Two important …
calculated by using the method proposed by Yao and Lin (YL method). Two important …
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 …