Quantum chemical insights into the atmospheric reactions of CH2FCH2OH with OH radical, fate of CH2FC• HOH radical and ozone formation potential
Quantum chemical calculations on the gas-phase H-abstraction reactions of CH 2 FCH 2 OH
with OH radical were performed using the CCSD (T)//M06-2X/Aug-cc-pVTZ method. The rate …
with OH radical were performed using the CCSD (T)//M06-2X/Aug-cc-pVTZ method. The rate …
Atmospheric chemistry of CHF2CF2OCH2CF3: Reactions with Cl atoms, fate of CHF2CF2OC• HCF3 radical, formation of OH radical and Criegee Intermediate
The kinetics and mechanism for hydrogen abstraction reactions of CHF 2 CF 2 OCH 2 CF 3
with Cl atoms were studied using the DFT-based M06-2X/6-311++ G (d, p) quantum …
with Cl atoms were studied using the DFT-based M06-2X/6-311++ G (d, p) quantum …
Computational investigations on kinetics of reaction between t-butanol and OH radical and ozone formation potential
S Hynniewta, M Lily, AK Chandra - Journal of Molecular Graphics and …, 2021 - Elsevier
The kinetics of the gas-phase atmospheric reaction of t-butanol with OH radicals is
computationally studied using the CCSD (T)/aug-cc-pVTZ//M06-2X/6–311++ G (d, p) level of …
computationally studied using the CCSD (T)/aug-cc-pVTZ//M06-2X/6–311++ G (d, p) level of …
Unveiling the chemical kinetics of aminomethanol (NH2CH2OH): insights into H and O2 photo-oxidation reactions and formamide dominance
NVR Nulakani, MA Ali - Frontiers in Chemistry, 2024 - frontiersin.org
Aminomethanol is released into the atmosphere through various sources, including biomass
burning. In this study, we have expounded the chemical kinetics of aminomethanol in the …
burning. In this study, we have expounded the chemical kinetics of aminomethanol in the …
Rate Constants for the Reactions of OH Radicals with the (E)/(Z) Isomers of CFCl=CFCl and (E)-CHF=CHF
K Tokuhashi, T Uchimaru, K Takizawa… - The Journal of Physical …, 2019 - ACS Publications
The rate constants for the OH radical reactions with halogenated ethenes were investigated
experimentally and computationally. The rate constants for the reactions of OH radicals with …
experimentally and computationally. The rate constants for the reactions of OH radicals with …
Reactions of Anthropogenic Gas CHF2OCH2CF2CHF2 (HFE-356pcf3): Climatic Influences and Formation of Carbonyl Intermediates
This work presents a detailed theoretical study of the CHF2OCH2CF2CHF2+ OH reaction
and its atmospheric implications. Twelve conformers of CHF2OCH2CF2CHF2 have been …
and its atmospheric implications. Twelve conformers of CHF2OCH2CF2CHF2 have been …
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 …
Study on fire extinguishing mechanism of allophanate based on Monnex dry powder
Y Guo, Z Chang, Z Tan - Computational and Theoretical Chemistry, 2023 - Elsevier
Monnex (allophanate) dry powder has a good fire extinguishing effect and is
environmentally friendly. However, the reaction processes of allophanate with OH· and H …
environmentally friendly. However, the reaction processes of allophanate with OH· and H …
A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF= CF (CF2) x= 1, 2CF3 with OH radicals under tropospheric conditions
P Gupta, B Rajakumar - Journal of Fluorine Chemistry, 2019 - Elsevier
Hydrofluoroolefins (HFOs) are the potential replacements to chlorofluorocarbons (CFCs)
and hydrochlorofluorocarbons (HCFCs). HFOs are well-known alternates to regular …
and hydrochlorofluorocarbons (HCFCs). HFOs are well-known alternates to regular …
Dual level direct dynamics study of gas phase reaction of CF3CH2OCH2CF3 with Cl atoms and atmospheric degradation of CF3CH2OCH2CF3
M Lily, B Baidya, AK Chandra - Chemical Physics Letters, 2019 - Elsevier
The kinetics and mechanism of H–abstraction reaction between CF 3 CH 2 OCH 2 CF 3 and
Cl atoms are studied in the temperature range of 250–1000 K using CCSD (T)//BHandHLY/6 …
Cl atoms are studied in the temperature range of 250–1000 K using CCSD (T)//BHandHLY/6 …