Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers : Implications for Condensation Thermodynamics

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dc.contributor.author Elm, Jonas
dc.contributor.author Hyttinen, Noora
dc.contributor.author Lin, Jack J.
dc.contributor.author Kurten, Theo
dc.contributor.author Prisle, Nonne L.
dc.date.accessioned 2020-11-15T00:46:30Z
dc.date.available 2021-12-18T03:45:39Z
dc.date.issued 2019-11-07
dc.identifier.citation Elm , J , Hyttinen , N , Lin , J J , Kurten , T & Prisle , N L 2019 , ' Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers : Implications for Condensation Thermodynamics ' , Journal of Physical Chemistry A , vol. 123 , no. 44 , pp. 9594-9599 . https://doi.org/10.1021/acs.jpca.9b08020
dc.identifier.other PURE: 128430000
dc.identifier.other PURE UUID: 7400b138-b746-4950-89ed-fb6033cb8ff7
dc.identifier.other WOS: 000495771700019
dc.identifier.other ORCID: /0000-0002-6416-4931/work/65309230
dc.identifier.uri http://hdl.handle.net/10138/321512
dc.description.abstract The physical properties of small straight-chain dicarboxylic acids are well known to exhibit even/odd alternations with respect to the carbon chain length. For example, odd numbered diacids have lower melting points and higher saturation vapor pressures than adjacent even numbered diacids. This alternation has previously been explained in terms of solid-state properties, such as higher torsional strain of odd number diacids. Using quantum chemical methods, we demonstrate an additional contribution to this alternation in properties resulting from gas-phase dimer formation. Due to a combination of hydrogen bond strength and torsional strain, dimer formation in the gas phase occurs efficiently for glutaric acid (CS) and pimelic acid (C7) but is unfavorable for succinic acid (C4) and adipic acid (C6). Our results indicate that a significant fraction of the total atmospheric gas-phase concentration of glutaric and pimelic acid may consist of dimers. en
dc.format.extent 6
dc.language.iso eng
dc.relation.ispartof Journal of Physical Chemistry A
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject PARTICLE FORMATION
dc.subject VAPOR-PRESSURES
dc.subject SULFURIC-ACID
dc.subject PINIC ACID
dc.subject AEROSOLS
dc.subject DICARBONYLS
dc.subject ALTERNATION
dc.subject PRECURSORS
dc.subject MOLECULES
dc.subject ENERGIES
dc.subject 116 Chemical sciences
dc.subject 114 Physical sciences
dc.title Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers : Implications for Condensation Thermodynamics en
dc.type Article
dc.contributor.organization Department of Chemistry
dc.contributor.organization Institute for Atmospheric and Earth System Research (INAR)
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1021/acs.jpca.9b08020
dc.relation.issn 1089-5639
dc.rights.accesslevel openAccess
dc.type.version acceptedVersion

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