University of Oulu

Elm, J., Hyttinen, N., Lin, J., Kurtén, T., Prisle, N. (2019) Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers: Implications for Condensation Thermodynamics. 123, 44, 9594-9599. https://doi.org/10.1021/acs.jpca.9b08020

Strong even/odd pattern in the computed gas-phase stability of dicarboxylic acid dimers : implications for condensation thermodynamics

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Author: Elm, Jonas1; Hyttinen, Noora2; Lin, Jack J.2;
Organizations: 1Department of Chemistry and iClimate, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark
2Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
3Department of Chemistry and Institute for Atmospheric and Earth System Research (INAR), University of Helsinki, P.O. Box 55,FI-00014 Helsinki, Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe2019102935566
Language: English
Published: American Chemical Society, 2019
Publish Date: 2020-10-15
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 (C5) 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.

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Series: The journal of physical chemistry. A
ISSN: 1089-5639
ISSN-E: 1520-5215
ISSN-L: 1089-5639
Volume: 123
Issue: 44
Pages: 9594 - 9599
DOI: 10.1021/acs.jpca.9b08020
OADOI: https://oadoi.org/10.1021/acs.jpca.9b08020
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
114 Physical sciences
Subjects:
Copyright information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.9b08020.