Experimental and theoretical insights into the photochemical decomposition of environmentally persistent perfluorocarboxylic acids
R Qu, J Liu, C Li, L Wang, Z Wang, J Wu - Water Research, 2016 - Elsevier
Decomposition of perfluorocarboxylic acids (PFCAs) is of great significance due to their
global distribution, persistence and toxicity to organisms. In this study, the photodegradation …
global distribution, persistence and toxicity to organisms. In this study, the photodegradation …
Mechanism of thermal decomposition of HFO-1234yf by DFT study
H Zhang, C Liu, X Xu, Q Li - International Journal of Refrigeration, 2017 - Elsevier
Twenty-two chemical reaction pathways of thermal decomposition of 2, 3, 3, 3-tetrafluoro-1-
propene (HFO-1234yf, CF 3 CFdouble bondCH 2) are proposed to investigate the formation …
propene (HFO-1234yf, CF 3 CFdouble bondCH 2) are proposed to investigate the formation …
Thermal stability and decomposition mechanism of HFO‐1336mzz (Z) as an environmental friendly working fluid: experimental and theoretical study
Summary HFO‐1336mzz (Z) is a promising working fluid used in high‐temperature heat
pump and organic Rankine cycle (ORC) system because of its environmental friendly …
pump and organic Rankine cycle (ORC) system because of its environmental friendly …
DFT Study of Photochemical Properties and Radiative Forcing Efficiency Features of the Stereoisomers cis- and trans-CHCl═CH–CF3
The accurate assessment of radiative forcing efficiency (RFE) of a greenhouse gas is based
on the precise knowledge of its structure and infrared absorption spectrum. The present …
on the precise knowledge of its structure and infrared absorption spectrum. The present …
Experimental and density functional theory studies on 1, 1, 1, 4, 4, 4-hexafluoro-2-butene pyrolysis
A series of thermal decomposition experiments were conducted over a temperature range of
873–1073 K to evaluate the thermal stability of 1, 1, 1, 4, 4, 4-hexafluoro-2-butene (HFO …
873–1073 K to evaluate the thermal stability of 1, 1, 1, 4, 4, 4-hexafluoro-2-butene (HFO …
Theoretical Studies of the Reactions CFxH3−xCOOR+Cl and CF3COOCH3+OH
FY Bai, XL Zhu, ZM Jia, X Wang, YQ Sun… - …, 2015 - Wiley Online Library
The mechanism and kinetics of the reactions of CF3COOCH2CH3, CF2HCOOCH3, and
CF3COOCH3 with Cl and OH radicals are studied using the B3LYP, MP2, BHandHLYP, and …
CF3COOCH3 with Cl and OH radicals are studied using the B3LYP, MP2, BHandHLYP, and …
A theoretical investigation on the kinetics, mechanism and thermochemistry of gas-phase reactions of methyl acetate with chlorine atoms at 298 K
RC Deka, BK Mishra - Chemical Physics Letters, 2014 - Elsevier
A theoretical study on the kinetic and thermochemistry of the reactions of CH 3 C (O) OCH 3
with Cl atoms is performed using DFT and ab initio methods. The formation of pre and post …
with Cl atoms is performed using DFT and ab initio methods. The formation of pre and post …
Density functional theory studies on combustion oxidative decomposition mechanism of 3, 3, 3-trifluoropropene
B Feng, W Chen, J Wang, H Wu, Z Zhang, L Jian… - Computational and …, 2024 - Elsevier
Abstract The environmentally friendly refrigerant 3, 3, 3-trifluoropropene (HFO-1243zf)
suitable for refrigeration and heat pump systems has flammability. Based on density …
suitable for refrigeration and heat pump systems has flammability. Based on density …
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 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 …