PMID- 31422310
OWN - NLM
STAT- MEDLINE
DCOM- 20200106
LR  - 20200106
IS  - 1879-1298 (Electronic)
IS  - 0045-6535 (Linking)
VI  - 238
DP  - 2020 Jan
TI  - Tropospheric degradation of 2-fluoropropene (CH(3)CFCH(2)) initiated by hydroxyl 
      radical: Reaction mechanisms, kinetics and atmospheric implications from DFT 
      study.
PG  - 124556
LID - S0045-6535(19)31780-1 [pii]
LID - 10.1016/j.chemosphere.2019.124556 [doi]
AB  - Degradation of hydrofluoro-olefins (HFOs) with oxidants plays a significant role 
      in the troposphere. Thus, we have investigated detail theoretical calculations of 
      hydroxyl radical ((*)OH) initiated oxidation of 2-fluoropropene (CH(3)CFCH(2)) 
      using M06-2X/6-311++G(d,p) level of theory. Here, we have considered different 
      possible H-abstraction and OH addition for the degradation of CH(3)CFCH(2) 
      molecule. The potential energy analysis shows that OH-addition channels are more 
      dominant than H-abstraction channels. The calculated reaction enthalpies (Delta(r)H degrees ) 
      and Gibbs free energies (Delta(r)G degrees ) also suggest that OH-addition reaction channels 
      are more favourable than H-abstraction channels. The overall rate coefficients 
      for CH(3)CFCH(2) + (*)OH reaction is calculated within the temperature range of 
      250-450 K. The observed overall rate coefficient (2.01 x 10(-11) cm(3) 
      molecule(-1) s(-1)) at 298 K for the titled reaction is found to be in good 
      agreement with the earlier reported experimental rate coefficient. The calculated 
      percentage branching ratio shows that the contribution of OH-addition to alpha-carbon 
      and beta-carbon of CH(3)CFCH(2) molecule are 85.10% and 14.20% to the overall rate 
      coefficient while H-abstractions have a negligible contribution. Based on the 
      kinetics calculations, the atmospheric lifetime of the titled molecule is found 
      to be 0.6 days. Further, we have also explored the degradation pathways of 
      OH-addition product radicals and found acetyl fluoride (CH(3)CFO) and 
      formaldehyde (HCHO) are the end degradation products.
CI  - Copyright (c) 2019. Published by Elsevier Ltd.
FAU - Gour, Nand Kishor
AU  - Gour NK
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India.
FAU - Borthakur, Kaushik
AU  - Borthakur K
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India.
FAU - Paul, Subrata
AU  - Paul S
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India. 
      Electronic address: spdsk@tezu.ernet.in.
FAU - Chandra Deka, Ramesh
AU  - Chandra Deka R
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India. 
      Electronic address: ramesh@tezu.ernet.in.
LA  - eng
PT  - Journal Article
DEP - 20190812
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Alkenes)
RN  - 0 (Fluorocarbons)
RN  - 3352-57-6 (Hydroxyl Radical)
SB  - IM
MH  - Alkenes/*chemistry
MH  - Fluorocarbons/*chemistry
MH  - Hydroxyl Radical/*chemistry
MH  - Kinetics
MH  - Oxidation-Reduction
MH  - *Quantum Theory
MH  - Thermodynamics
OTO - NOTNLM
OT  - 2-Fluoropropene
OT  - Branching ratio
OT  - Degradation
OT  - Kinetics
OT  - M06-2X
EDAT- 2019/08/20 06:00
MHDA- 2020/01/07 06:00
CRDT- 2019/08/19 06:00
PHST- 2019/05/01 00:00 [received]
PHST- 2019/08/02 00:00 [revised]
PHST- 2019/08/09 00:00 [accepted]
PHST- 2019/08/20 06:00 [pubmed]
PHST- 2020/01/07 06:00 [medline]
PHST- 2019/08/19 06:00 [entrez]
AID - S0045-6535(19)31780-1 [pii]
AID - 10.1016/j.chemosphere.2019.124556 [doi]
PST - ppublish
SO  - Chemosphere. 2020 Jan;238:124556. doi: 10.1016/j.chemosphere.2019.124556. Epub 
      2019 Aug 12.