PMID- 33876365
OWN - NLM
STAT- MEDLINE
DCOM- 20210818
LR  - 20210818
IS  - 1614-7499 (Electronic)
IS  - 0944-1344 (Linking)
VI  - 28
IP  - 33
DP  - 2021 Sep
TI  - Atmospheric insight into the reaction mechanism and kinetics of isopropenyl 
      methyl ether (i-PME) initiated by OH radicals and subsequent oxidation of product 
      radicals.
PG  - 45646-45662
LID - 10.1007/s11356-021-13928-0 [doi]
AB  - Studies on primary gas-phase reactions of emitted saturated and unsaturated 
      ethers with oxidants and subsequent secondary reactions of product radicals with 
      O(2) in the presence of NO are important in their atmospheric chemical processes. 
      To accomplish these findings, we have examined the chemistry of OH-initiated 
      oxidation of isopropenyl methyl ether (i-PME) CH(3)C(CH(2))OCH(3) by electronic 
      structure ca using density functional theory. Our energetic calculations show 
      that OH additions to carbon-carbon double bonds of i-PME are more favorable 
      reaction pathways than H-abstraction reactions from the various CH sites of the 
      titled molecule. The rate constant values which are obtained from the transition 
      state theory also signify that OH-addition reactions have faster reaction rates 
      than H-abstraction reactions. Our calculated total rate constant of the reaction 
      is found 9.90 x 10(-11) cm(3) molecule(-1) s(-1). The percentage branching ratio 
      calculations imply that OH-addition reactions have 98.09% contribution in the 
      total rate constant. The atmospheric lifetime of i-PME is found to be 2.8 h. 
      Further, we have identified 2-hydroxy-2-methoxypropanol, methyl acetate, 
      methy-1,2-hydroxyacetate and 1-hydroxypropane-2-one, 1,2-dihydroxypropan-2-yl 
      format, 2-hydroxyacetic acid, acetic acid, and formaldehyde from the secondary 
      oxidation of product radicals.
CI  - (c) 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, 
      part of Springer Nature.
FAU - Baruah, Satyajit Dey
AU  - Baruah SD
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India.
FAU - Deka, Ramesh Chandra
AU  - Deka RC
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India.
FAU - Gour, Nand Kishor
AU  - Gour NK
AUID- ORCID: 0000-0003-3919-1513
AD  - Department of Chemical Sciences, Tezpur University, Tezpur, Assam, 784028, India. 
      nkgour1@tezu.ernet.in.
FAU - Paul, Subrata
AU  - Paul S
AD  - Department of Chemistry, Assam University, Silchar, Assam, 788011, India. 
      subrata.paul@aus.ac.in.
LA  - eng
GR  - SR/NM/NS1147/2016/DST/
PT  - Journal Article
DEP - 20210419
PL  - Germany
TA  - Environ Sci Pollut Res Int
JT  - Environmental science and pollution research international
JID - 9441769
RN  - 0 (Ethers)
RN  - 0 (Methyl Ethers)
RN  - 3352-57-6 (Hydroxyl Radical)
SB  - IM
MH  - Ethers
MH  - *Hydroxyl Radical
MH  - Kinetics
MH  - *Methyl Ethers
MH  - Oxidation-Reduction
OTO - NOTNLM
OT  - Alkoxy radical
OT  - OH-initiated
OT  - Product radicals
OT  - Total rate constant
OT  - i-PME
EDAT- 2021/04/21 06:00
MHDA- 2021/08/19 06:00
CRDT- 2021/04/20 06:43
PHST- 2020/07/13 00:00 [received]
PHST- 2021/04/09 00:00 [accepted]
PHST- 2021/04/21 06:00 [pubmed]
PHST- 2021/08/19 06:00 [medline]
PHST- 2021/04/20 06:43 [entrez]
AID - 10.1007/s11356-021-13928-0 [pii]
AID - 10.1007/s11356-021-13928-0 [doi]
PST - ppublish
SO  - Environ Sci Pollut Res Int. 2021 Sep;28(33):45646-45662. doi: 
      10.1007/s11356-021-13928-0. Epub 2021 Apr 19.