OH radical and Cl atom initiated Reactions of Methyl n-propyl ether: Kinetics and Atmospheric Implications

B Kar, B Rajakumar - Atmospheric Environment, 2024 - Elsevier
Oxygenated volatile organic compounds (OVOCs) are emitted into the atmosphere via
biological processes, oxidation of hydrocarbons, evaporation of oxygenated solvents or …

Thermodynamics and kinetics of 1-fluoro-2-methoxypropane vs Bromine monoxide radical (BrO): A computational view

RA Mohammed, U Adamu, U Sani… - Chemical Review and …, 2019 - chemrevlett.com
CFCs containing volatile compounds are detrimental to atmospheric environment and to all
living organisms. These compounds are frequently reported to be chemically stable/inert …

Kinetics and mechanistic investigations of atmospheric oxidation of HFO-1345fz by OH radical: insights from theory

PK Rao, SP Gejji - The Journal of Physical Chemistry A, 2017 - ACS Publications
HFO-1345fz (CF3CF2CH CH2 or 3, 3, 4, 4, 4-pentafluoro-1-butene) belongs to a class of
hydrofluoro-olefins and represents a new generation of potential foam expansion agents. Its …

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 …

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 …

Mechanistic investigation of the atmospheric oxidation of bis(2-chloroethyl) ether (ClCH2CH2OCH2CH2Cl) by OH and NO3 radicals and Cl atoms: a DFT …

S Paul, NK Gour, RC Deka - Journal of Molecular Modeling, 2019 - Springer
The oxidation of bis (2-chloroethyl) ether (ClCH 2 CH 2 OCH 2 CH 2 Cl) in the atmosphere,
as initiated by various oxidants (OH and NO 3 radicals and Cl atoms), was examined using …

Night-time reaction of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) initiated by NO3 radical: A theoretical insight

NK Gour, PJ Sarma, BK Mishra, RC Deka - Computational and Theoretical …, 2017 - Elsevier
Night-time gas-phase reaction of CH 3 OCH 2 CH 2 Cl initiated by NO 3 radical has been
carried out using dual-level of quantum methods. Optimization and frequency calculations …

OH-initiated mechanistic pathways and kinetics of camphene and fate of product radical: a DFT approach

SD Baruah, NK Gour, PJ Sarma, RC Deka - Environmental Science and …, 2018 - Springer
Present manuscript represents the DFT studies on the oxidation reaction of camphene
initiated by OH radical and fate of product radicals using M06-2X functional along with 6-31+ …

Theoretical study of H-atom abstraction reactions from CH3CH2OCH2CH3, CHF2CF2OCH2CF3 and CF3CH2OCH3 by NO3 radical & subsequent degradation

MY Li, FY Bai, XM Pan - Journal of Molecular Graphics and Modelling, 2019 - Elsevier
The nocturnal reactions of CH 3 CH 2 OCH 2 CH 3, CHF 2 CF 2 OCH 2 CF 3 and CF 3 CH 2
OCH 3 initiated by NO 3 radicals are important sources of alkyl radicals and nitric acids. In …

Computational study on night-time reaction of 1, 1-Dichlorodimethylether (DCDME) CH3OCHCl2 with NO3 radical and the fortuity of alkoxy radical CH3OC (O) Cl2

NK Gour, SS Begum, RC Deka - Chemical Physics Letters, 2018 - Elsevier
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 …