PMID- 36534504
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20221229
LR  - 20230103
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 126
IP  - 51
DP  - 2022 Dec 29
TI  - A Computational Perspective on the Chemical Reaction of HFO-1234zc with the OH 
      Radical in the Gas Phase and in the Presence of Mineral Dust.
PG  - 9564-9576
LID - 10.1021/acs.jpca.2c03229 [doi]
AB  - The gas phase and heterogeneous reaction on mineral dust aerosols of trace gases 
      could significantly affect the tropospheric oxidation capacity and aerosol 
      composition of the atmosphere. In this work, the OH radical-initiated oxidation 
      of a hydrofluoroolefin, HFO-1234zc, and subsequent reaction of favorable 
      intermediates with other reactive species, such as O(2), HO(2), and NO(x) (x = 
      1-2) radicals, were studied, and the role of mineral dust in the form of silicate 
      clusters on the reaction mechanism and rate constant was studied. In the gas 
      phase, OH radical addition to HFO-1234zc is kinetically more favorable than the 
      H-atom abstraction reaction. The calculated reaction energy barrier and 
      thermochemical parameters show that both the initial reactions are more feasible 
      on silicate clusters. Thus, silicates can act as chemical sinks for trapping of 
      hydrofluoroolefins (HFOs). It is found that both gas-phase and heterogeneous 
      reactions are responsible for the transformation of HFOs into fluorinated 
      compounds in the atmosphere. Further, the results show that the ozone creation 
      potential of HFO-1234zc is low, and few of the products are harmful to aquatic 
      organisms. This study provides new insights on the formation of toxic pollutants 
      from the oxidation of HFO-1234zc, which may have significant implications in the 
      troposphere.
FAU - Manonmani, G
AU  - Manonmani G
AD  - Department of Physics, Bharathiar University, Coimbatore641 046, India.
FAU - Sandhiya, L
AU  - Sandhiya L
AUID- ORCID: 0000-0001-9055-096X
AD  - CSIR-National Institute of Science Communication and Policy Research, New 
      Delhi110012, India.
FAU - Senthilkumar, K
AU  - Senthilkumar K
AUID- ORCID: 0000-0002-3420-8163
AD  - Department of Physics, Bharathiar University, Coimbatore641 046, India.
LA  - eng
PT  - Journal Article
DEP - 20221219
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
SB  - IM
EDAT- 2022/12/20 06:00
MHDA- 2022/12/20 06:01
CRDT- 2022/12/19 12:22
PHST- 2022/12/20 06:00 [pubmed]
PHST- 2022/12/20 06:01 [medline]
PHST- 2022/12/19 12:22 [entrez]
AID - 10.1021/acs.jpca.2c03229 [doi]
PST - ppublish
SO  - J Phys Chem A. 2022 Dec 29;126(51):9564-9576. doi: 10.1021/acs.jpca.2c03229. Epub 
      2022 Dec 19.