Hauptseite > Workflowsammlungen > Publikationsgebühren > H migration in peroxy radicals under atmospheric conditions > print

001     877784
005     20240712101026.0
024 7 _ |a 10.5194/acp-20-7429-2020
|2 doi
024 7 _ |a 1680-7316
|2 ISSN
024 7 _ |a 1680-7324
|2 ISSN
024 7 _ |a 2128/25824
|2 Handle
024 7 _ |a altmetric:84745360
|2 altmetric
024 7 _ |a WOS:000543796900002
|2 WOS
037 _ _ |a FZJ-2020-02451
041 _ _ |a English
082 _ _ |a 550
100 1 _ |a Vereecken, Luc
|0 P:(DE-Juel1)167140
|b 0
|e Corresponding author
245 _ _ |a H migration in peroxy radicals under atmospheric conditions
260 _ _ |a Katlenburg-Lindau
|c 2020
|b EGU
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1601881252_7720
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a A large data set of rate coefficients for H migration in peroxy radicals is presented and supplemented with literature data to derive a structure–activity relationship (SAR) for the title reaction class. The SAR supports aliphatic RO2 radicals; unsaturated bonds and β-oxo substitutions both endocyclic and exocyclic to the transition state ring; and α-oxo (aldehyde), –OH, –OOH, and –ONO2 substitutions, including migration of O-based hydrogen atoms. Also discussed are –C( = O)OH and –OR substitutions. The SAR allows predictions of rate coefficients k(T) for a temperature range of 200 to 450 K, with migrations spans ranging from 1,4 to 1,9-H shifts depending on the functionalities. The performance of the SAR reflects the uncertainty of the underlying data, reproducing the scarce experimental data on average to a factor of 2 and the wide range of theoretical data to a factor of 10 to 100, depending also on the quality of the data. The SAR evaluation discusses the performance in multi-functionalized species. For aliphatic RO2, we also present some experimental product identification that validates the expected mechanisms. The proposed SAR is a valuable tool for mechanism development and experimental design and guides future theoretical work, which should allow for rapid improvements of the SAR in the future. Relative multi-conformer transition state theory (rel-MC-TST) kinetic theory is introduced as an aid for systematic kinetic studies.
536 _ _ |a 243 - Tropospheric trace substances and their transformation processes (POF3-243)
|0 G:(DE-HGF)POF3-243
|c POF3-243
|f POF III
|x 0
588 _ _ |a Dataset connected to CrossRef
700 1 _ |a Nozière, Barbara
|0 0000-0001-5841-1310
|b 1
773 _ _ |a 10.5194/acp-20-7429-2020
|g Vol. 20, no. 12, p. 7429 - 7458
|0 PERI:(DE-600)2069847-1
|n 12
|p 7429 - 7458
|t Atmospheric chemistry and physics
|v 20
|y 2020
|x 1680-7324
856 4 _ |u https://juser.fz-juelich.de/record/877784/files/invoice_Helmholtz-PUC-2020-56.pdf
856 4 _ |y OpenAccess
|u https://juser.fz-juelich.de/record/877784/files/acp-20-7429-2020.pdf
856 4 _ |x pdfa
|u https://juser.fz-juelich.de/record/877784/files/invoice_Helmholtz-PUC-2020-56.pdf?subformat=pdfa
856 4 _ |y OpenAccess
|x pdfa
|u https://juser.fz-juelich.de/record/877784/files/acp-20-7429-2020.pdf?subformat=pdfa
909 C O |o oai:juser.fz-juelich.de:877784
|p openaire
|p open_access
|p OpenAPC
|p driver
|p VDB:Earth_Environment
|p VDB
|p openCost
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)167140
913 1 _ |a DE-HGF
|l Atmosphäre und Klima
|1 G:(DE-HGF)POF3-240
|0 G:(DE-HGF)POF3-243
|2 G:(DE-HGF)POF3-200
|v Tropospheric trace substances and their transformation processes
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
|b Erde und Umwelt
914 1 _ |y 2020
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2020-01-18
915 _ _ |a Creative Commons Attribution CC BY 4.0
|0 LIC:(DE-HGF)CCBY4
|2 HGFVOC
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b ATMOS CHEM PHYS : 2018
|d 2020-01-18
915 _ _ |a IF >= 5
|0 StatID:(DE-HGF)9905
|2 StatID
|b ATMOS CHEM PHYS : 2018
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0501
|2 StatID
|b DOAJ Seal
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0500
|2 StatID
|b DOAJ
|d 2020-01-18
915 _ _ |a WoS
|0 StatID:(DE-HGF)0110
|2 StatID
|b Science Citation Index
|d 2020-01-18
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
|d 2020-01-18
915 _ _ |a Fees
|0 StatID:(DE-HGF)0700
|2 StatID
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2020-01-18
915 _ _ |a OpenAccess
|0 StatID:(DE-HGF)0510
|2 StatID
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b DOAJ : Peer review
|d 2020-01-18
915 _ _ |a Article Processing Charges
|0 StatID:(DE-HGF)0561
|2 StatID
|f 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0310
|2 StatID
|b NCBI Molecular Biology Database
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2020-01-18
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2020-01-18
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)IEK-8-20101013
|k IEK-8
|l Troposphäre
|x 0
980 1 _ |a APC
980 1 _ |a FullTexts
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)IEK-8-20101013
980 _ _ |a APC
981 _ _ |a I:(DE-Juel1)ICE-3-20101013

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21