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    Gas Phase Silver Thermochemistry from First Principles

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    Name:
    Silver_Inorg_Chem_14_05_2019.pdf
    Size:
    1.258Mb
    Format:
    PDF
    Description:
    Accepted Manuscript
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    Type
    Article
    Authors
    Minenkova, Irina
    Sliznev, Valery V.
    Cavallo, Luigi cc
    Minenkov, Yury
    KAUST Department
    Chemical Science
    Chemical Science Program
    KAUST Catalysis Center
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2019-06-07
    Online Publication Date
    2019-06-07
    Print Publication Date
    2019-06-17
    Embargo End Date
    2020-06-07
    Permanent link to this record
    http://hdl.handle.net/10754/656009
    
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    Abstract
    Domain-based local pair natural orbital coupled cluster approach with single, double, and perturbative triple excitations, DLPNO–CCSD(T), has been applied within a framework of a reduced version of the reaction-based Feller–Peterson–Dixon (FPD) scheme to predict gas phase heats of formation and absolute entropies of silver inorganic and organometallic compounds. First, we evaluated all existing experimental data currently limited by thermodynamic functions of 10 silver substances (AgH, AgF, AgBr, AgI, Ag2, Ag2S, Ag2Se, Ag2Te, AgCN, AgPO2). The mean average deviation between computed and experimental heats of formation was found to be 1.9 kcal/mol. Notably, all predicted heats of formation turned out to be within the error bounds of their experimental counterparts. Second, we predicted heats of formation and entropies for additional 90 silver species with no experimental data available, substantially enriching silver thermochemistry. Combination of gas phase heats of formation ΔHf and entropies S° of AgNO2, AgSCN, Ag2SO4, and Ag2SeO4 obtained in this work, with respective solid-state information, resulted in accurate sublimation thermochemistry of these compounds. Complementation of predicted ΔHf with heats of formation of some neutrals and positive ions produced 33 silver bond strengths of high reliability. Obtained thermochemical data are promising for developing the concepts of silver chemistry. In addition, derived heats of formation and bond dissociation enthalpies, due to their high diversity, are found to be relevant for testing and training of computational chemistry methods.
    Citation
    Minenkova, I., Sliznev, V. V., Cavallo, L., & Minenkov, Y. (2019). Gas Phase Silver Thermochemistry from First Principles. Inorganic Chemistry, 58(12), 7873–7885. doi:10.1021/acs.inorgchem.9b00556
    Sponsors
    We gratefully acknowledge Prof. J. J. P. Stewart, Stewart Computational Chemistry, Colorado Springs, CO, for helpful discussions.
    Publisher
    American Chemical Society (ACS)
    Journal
    Inorganic Chemistry
    DOI
    10.1021/acs.inorgchem.9b00556
    Additional Links
    http://pubs.acs.org/doi/10.1021/acs.inorgchem.9b00556
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.inorgchem.9b00556
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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