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 …
Interplay of thermochemistry and structural chemistry, the journal (volume 25, 2014, issues 1–2) and the discipline
M Ponikvar-Svet, DN Zeiger, JF Liebman - Structural Chemistry, 2015 - Springer
Interplay of thermochemistry and structural chemistry, the journal (volume 25, 2014, issues 1–2)
and the discipline | SpringerLink Skip to main content Advertisement SpringerLink Log in …
and the discipline | SpringerLink Skip to main content Advertisement SpringerLink Log in …
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 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 …
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 …
Gas phase kinetics of 2, 2, 2-trifluoroethylbutyrate with the Cl atom: an experimental and theoretical study
G Srinivasulu, B Rajakumar - The Journal of Physical Chemistry A, 2015 - ACS Publications
The gas phase temperature dependent rate coefficients of Cl atoms with 2, 2, 2-
trifluoroethylbutyrate, CH3CH2CH2C (O) OCH2CF3, were measured in the temperature …
trifluoroethylbutyrate, CH3CH2CH2C (O) OCH2CF3, were measured in the temperature …
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 …
Theoretical study on the gas-phase reactions of ethyl butyrate with OH radicals at 298 K
Detailed theoretical investigation has been carried out on the mechanism, kinetics, and
thermochemistry of the gas-phase reactions of CH 3 CH 2 CH 2 C (O) OCH 2 CH 3 with OH …
thermochemistry of the gas-phase reactions of CH 3 CH 2 CH 2 C (O) OCH 2 CH 3 with OH …
Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K
RC Deka, BK Mishra - Structural Chemistry, 2014 - Springer
A theoretical study on the mechanism of the reactions of methyl difluoroacetate (MDFA) CF 2
HC (O) OCH 3 with Cl atoms is presented. Two conformers relatively close in energy have …
HC (O) OCH 3 with Cl atoms is presented. Two conformers relatively close in energy have …
Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K
BK Mishra, HJ Singh, L Tiwari - Journal of molecular modeling, 2014 - Springer
Theoretical investigations were carried out on the gas-phase reactions of CF 3 C (O) OCH 2
CH 3, ethyl trifluoroacetate (ETFA) with Cl atoms by means of modern density functional …
CH 3, ethyl trifluoroacetate (ETFA) with Cl atoms by means of modern density functional …