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
Julkaisun nimi: | Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers : Implications for Condensation Thermodynamics |
Tekijä: | Elm, Jonas; Hyttinen, Noora; Lin, Jack J.; Kurten, Theo; Prisle, Nonne L. |
Tekijän organisaatio: | Department of Chemistry Institute for Atmospheric and Earth System Research (INAR) |
Päiväys: | 2019-11-07 |
Kieli: | eng |
Sivumäärä: | 6 |
Kuuluu julkaisusarjaan: | Journal of Physical Chemistry A |
ISSN: | 1089-5639 |
DOI-tunniste: | https://doi.org/10.1021/acs.jpca.9b08020 |
URI: | http://hdl.handle.net/10138/321512 |
Tiivistelmä: | 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. |
Avainsanat: |
PARTICLE FORMATION
VAPOR-PRESSURES SULFURIC-ACID PINIC ACID AEROSOLS DICARBONYLS ALTERNATION PRECURSORS MOLECULES ENERGIES 116 Chemical sciences 114 Physical sciences |
Vertaisarvioitu: | Kyllä |
Pääsyrajoitteet: | openAccess |
Rinnakkaistallennettu versio: | acceptedVersion |
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