Cl atoms-initiated degradation of 1-Chlorobutane and 2-Chlorobutane: Kinetics, product analysis and atmospheric implications
B Kar, B Rajakumar - Chemosphere, 2023 - Elsevier
The relative rate method was employed to investigate the kinetics of the Cl-initiated
reactions of 1-chlorobutane (1-CB) and 2-chlorobutane (2-CB) over 263–363 K, and the …
reactions of 1-chlorobutane (1-CB) and 2-chlorobutane (2-CB) over 263–363 K, and the …
A theoretical kinetics study on low-temperature reactions of methyl acetate radicals with molecular oxygen
Theoratical studies on the chemistry of methyl acetate radicals with molecular oxygen was
conducted to get further understanding of biodiesel combustion. Reactions of the first …
conducted to get further understanding of biodiesel combustion. Reactions of the first …
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 …
Kinetics and mechanism of the reactions of OH radicals with p-nitroaniline in gas-phase and aqueous solution
M Li, H Cao, D Han, X Li, M He - Computational and Theoretical Chemistry, 2015 - Elsevier
The OH-initiated oxidation of p-nitroaniline (p-NA) was studied both in gas phase and
aqueous solution. The calculated results show that addition reactions between p-NA and OH …
aqueous solution. The calculated results show that addition reactions between p-NA and OH …
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 study of the interaction between pyridine derivatives and atomic chlorine. Substituent effect and nature of the bonding
D Sutradhar, T Zeegers-Huyskens… - Molecular Physics, 2015 - Taylor & Francis
The interaction of pyridine derivatives (H, 4-NH2, 4-CH3, 4-F, 4-CN, 4-NO2) with atomic
chlorine is investigated theoretically by the density functional theory (DFT)-based LC …
chlorine is investigated theoretically by the density functional theory (DFT)-based LC …
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 mechanisms and dynamics of the reaction CHF2OCF2CHFCl+Cl
F Bai, Y Sun, X Wang, Z Jia, R Wang, X Pan - Journal of molecular …, 2014 - Springer
The reaction of CHF 2 OCF 2 CHFCl with atomic chlorine was studied using B3LYP/6-311G
(d, p), BHandHLYP/6-311G (d, p), and M06-2X/6-311G (d, p) methods and further using …
(d, p), BHandHLYP/6-311G (d, p), and M06-2X/6-311G (d, p) methods and further using …
Theoretical study of the S… Cl interaction between sulfides and atomic chlorine. Nature and strength of the two-center three-electron bond
D Sutradhar, T Zeegers-Huyskens… - Journal of Molecular …, 2017 - Elsevier
The interaction between sulfides (H 2 S, CH 3 SH, CH 3 CH 2 SH, CH 3 SCH 3 and CH 3
SCH 2 F) and atomic chlorine is investigated using DFT based LC-BLYP and CCSD (T) …
SCH 2 F) and atomic chlorine is investigated using DFT based LC-BLYP and CCSD (T) …