Modeling the Charging of Highly Oxidized Cyclohexene Ozonolysis Products Using Nitrate-Based Chemical Ionization

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dc.contributor.author Hyttinen, Noora
dc.contributor.author Kupiainen-Maatta, Oona
dc.contributor.author Rissanen, Matti P.
dc.contributor.author Muuronen, Mikko
dc.contributor.author Ehn, Mikael
dc.contributor.author Kurten, Theo
dc.date.accessioned 2020-09-01T12:08:02Z
dc.date.available 2020-09-01T12:08:02Z
dc.date.issued 2015-06-18
dc.identifier.citation Hyttinen , N , Kupiainen-Maatta , O , Rissanen , M P , Muuronen , M , Ehn , M & Kurten , T 2015 , ' Modeling the Charging of Highly Oxidized Cyclohexene Ozonolysis Products Using Nitrate-Based Chemical Ionization ' , Journal of Physical Chemistry A , vol. 119 , no. 24 , pp. 6339-6345 . https://doi.org/10.1021/acs.jpca.5b01818
dc.identifier.other PURE: 52580237
dc.identifier.other PURE UUID: 7747afb0-5298-4f25-bd6d-70f96b79f8bd
dc.identifier.other WOS: 000356753600022
dc.identifier.other Scopus: 84934904293
dc.identifier.other ORCID: /0000-0003-0463-8098/work/80220511
dc.identifier.other ORCID: /0000-0002-6416-4931/work/80228456
dc.identifier.other ORCID: /0000-0002-6025-5959/work/80229835
dc.identifier.uri http://hdl.handle.net/10138/318932
dc.description.abstract Several extremely low volatility organic compounds (ELVOCs) formed in the ozonolysis of endocyclic alkenes have recently been detected in laboratory and field studies. These experiments have been carried out with chemical ionization atmospheric pressure interface time-of-flight mass spectrometers (CI-APi-TOP) with nitrate ions as reagent ions. The nitrate ion binds to the detected species through hydrogen bonds, but it also binds very strongly to one or two neutral nitric acid molecules. This makes the measurement highly selective when there is an excess amount of neutral nitric acid in the instrument. In this work, we used quantum-chemical methods to calculate the binding energies between a nitrate ion and several highly oxidized ozonolysis products of cydohexene. These were then compared with the binding energies of nitrate ion nitric acid clusters. Systematic configurational sampling of the molecules and clusters was carried out at the B3LYP/6-31+G* and omega B97xD/aug-cc-pVTZ levels, and the final single-point energies were calculated with DLPNO-CCSD(T)/def2-QZVPP. The binding energies were used in a kinetic simulation of the measurement system to determine the relative ratios of the detected signals. Our results indicate that at least two hydrogen bond donor functional groups (in this case, hydroperoxide, OOH) are needed for an ELVOC molecule to be detected in a nitrate ion CI-APi-TOP. Also, a double bond in the carbon backbone makes the nitrate cluster formation less favorable. en
dc.format.extent 7
dc.language.iso eng
dc.relation.ispartof Journal of Physical Chemistry A
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject ORGANIC-AEROSOL
dc.subject SULFURIC-ACID
dc.subject EMISSIONS
dc.subject RADICALS
dc.subject 116 Chemical sciences
dc.subject 114 Physical sciences
dc.title Modeling the Charging of Highly Oxidized Cyclohexene Ozonolysis Products Using Nitrate-Based Chemical Ionization en
dc.type Article
dc.contributor.organization Department of Chemistry
dc.contributor.organization Department of Physics
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1021/acs.jpca.5b01818
dc.relation.issn 1089-5639
dc.rights.accesslevel openAccess
dc.type.version acceptedVersion

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