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    • Computational Chemistry Data for "Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates": 02-12-2021 and 03-01-2021

    Metadata Updated: February 7, 2022

    The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These data are used to predict experimental reactivities and determine the underlying chemical mechanism for organic nitrate hydrolysis.

    This dataset is associated with the following publication: Wang, Y., I. Piletic, M. Takeuchi, T. Xu, S. France, and N.L. Ng. Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 55(21): 14595-14606, (2021).

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://doi.org/10.1021/acs.est.1c05310

    Dates

    Metadata Created Date February 7, 2022
    Metadata Updated Date February 7, 2022

    Metadata Source

    Harvested from EPA ScienceHub

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date February 7, 2022
    Metadata Updated Date February 7, 2022
    Publisher U.S. EPA Office of Research and Development (ORD)
    Maintainer
    Identifier https://doi.org/10.23719/1524466
    Data Last Modified 2021-10-15
    Public Access Level public
    Bureau Code 020:00
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Data Dictionary https://pasteur.epa.gov/uploads/10.23719/1524466/documents/COMPCHEMDataDictionary.docx
    Data Dictionary Type application/vnd.openxmlformats-officedocument.wordprocessingml.document
    Harvest Object Id 6bed4eb8-3242-40af-bb4a-b64e3606f4a7
    Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
    Harvest Source Title EPA ScienceHub
    License https://pasteur.epa.gov/license/sciencehub-license.html
    Program Code 020:000
    Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
    Related Documents https://doi.org/10.1021/acs.est.1c05310
    Source Datajson Identifier True
    Source Hash 120761c5357a5fea0bbfa5eb52c61b786ca6454a
    Source Schema Version 1.1

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