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Data from: SN2 Reactions of N2O5 with Ions in Water: Microscopic Mechanisms, Intermediates, and Products
Gerber, R. Benny
Karimova, Natalia V
Date Created and/or Issued
Time period of project: 2018-08-01 to 2019-09-01
Contributing Institution
UC San Diego, Research Data Curation Program
Center for Aerosol Impacts on Chemistry of the Environment (CAICE)
Rights Information
Under copyright
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Rights Holder and Contact
UC Regents
Publication Abstract: Dinitrogen pentoxide (N2O5) is an extremely important species in the chemistry of the atmosphere. Reactions of N2O5 greatly affect, either directly or indirectly, the concentrations of NO3, ozone, OH radicals, methane, and more. Of great importance are the heterogeneous reactions with Cl– and other anions, but a microscopic understanding of these reactions is not yet at hand. In this work, we employ ab initio molecular dynamics (AIMD) and other tools of computational chemistry to explore reactions of N2O5 with anions hydrated by 12 water molecules, in order to shed light on this important class of reactions. The ions investigated are Cl–, SO42–, ClO4–, and RCOO– (R = H, CH3, C2H5). The following main results are obtained: (i) all the reactions take place with an SN2 type mechanism, with a transition state that involves a contact ion pair (NO2+NO3–) that interacts strongly with water molecules. (ii) Reactions of a solvent separated nitronium ion (NO2+) are not observed in any of the cases. (iii) Recent experiments reported the suppression of ClNO2 formation from N2O5 reacting with salty water when sulfate or acetate ions are present. The results of the simulations provide an explanation for these findings in terms of competing reactions. (iv) Formation of novel intermediate species, such as (SO4NO2–) and RCOONO2, in these reactions is predicted. Finally, results suggest atomistic-level mechanisms for the reactions studied here provide interpretations for experimental findings and may be useful for the development of improved modeling of reaction kinetics in aerosol particles.
This work used the Extreme Science and Engineering Discovery Environment (XSEDE) which is supported by grant number TGCHE17006.
Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (
Karimova, Natalia V.; Chen, James; Gord, Joseph R.; Staudt, Sean; Bertram, Timothy H.; Nathanson, Gilbert M.; Gerber, R. Benny (2020). Data from: SN2 Reactions of N2O5 with Ions in Water: Microscopic Mechanisms, Intermediates, and Products. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections.
Is Supplement To: Natalia V. Karimova, James Chen, Joseph R. Gord, Sean Staudt, Timothy H. Bertram, Gilbert M. Nathanson, and R. Benny Gerber. SN2 Reactions of N2O5 with Ions in Water: Microscopic Mechanisms, Intermediates, and Products. The Journal of Physical Chemistry A 2020 124 (4), 711-720. References: Staudt, S.; Gord, J. R.; Karimova, N. V.; McDuffie, E. E.; Brown, S. S.; Gerber, R. B.; Nathanson, G. M.; Bertram, T. H. Sulfate and Carboxylate Suppress the Formation of ClNO 2 at Atmospheric Interfaces. ACS Earth Space Chem. 2019, 3(9), 1987-1997.
Heterogeneous reactions
Atmospheric chemistry
Water clusters
Dinitrogen pentoxide
Reactions mechanisms

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