• Login
    View Item 
    •   Home
    • UA Faculty Research
    • UA Faculty Publications
    • View Item
    •   Home
    • UA Faculty Research
    • UA Faculty Publications
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of UA Campus RepositoryCommunitiesTitleAuthorsIssue DateSubmit DateSubjectsPublisherJournalThis CollectionTitleAuthorsIssue DateSubmit DateSubjectsPublisherJournal

    My Account

    LoginRegister

    About

    AboutUA Faculty PublicationsUA DissertationsUA Master's ThesesUA Honors ThesesUA PressUA YearbooksUA CatalogsUA Libraries

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    C84dimR.pdf
    Size:
    173.4Kb
    Format:
    PDF
    Description:
    Final Accepted Manuscript
    Download
    Author
    Slanina, Zdeněk cc
    Uhlík, Filip
    Nagase, Shigeru
    Lu, Xing
    Akasaka, Takeshi
    Adamowicz, Ludwik
    Affiliation
    Univ Arizona, Dept Chem & Biochem
    Issue Date
    2016-04-18
    Keywords
    cluster compounds
    computational chemistry
    hydrogen bonds
    fullerenes
    water chemistry
    
    Metadata
    Show full item record
    Publisher
    WILEY-V C H VERLAG GMBH
    Citation
    Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water 2016, 17 (8):1109 ChemPhysChem
    Journal
    ChemPhysChem
    Rights
    © 2016 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    Water monomer and dimer encapsulations into D-2(22)-C-84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level, and it is found that the monomer and dimer storage in C-84 yields an energy gain of 10.7 and 17.4kcalmol(-1), respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06-2X/6-31G** and M06-2X/6-31++G** molecular data. Under high-temperature/high-pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)(2)@C-84-to-H2O@C-84 ratio is close to 1:2.
    Note
    First published: 25 February 2016; 12 month embargo.
    ISSN
    14394235
    DOI
    10.1002/cphc.201600076
    Version
    Final accepted manuscript
    Sponsors
    The reported research has been supported by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, "pi-Space") from the Ministry of Education, Culture, Sports, Science, and Technology of Japan; by the Czech Science Foundation/GACR (P208/10/1724); and by the Czech-Norwegian Research Programme (7F14392). An early phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut fur Chemie (Otto-Hahn-Institut).
    Additional Links
    http://doi.wiley.com/10.1002/cphc.201600076
    ae974a485f413a2113503eed53cd6c53
    10.1002/cphc.201600076
    Scopus Count
    Collections
    UA Faculty Publications

    entitlement

     
    The University of Arizona Libraries | 1510 E. University Blvd. | Tucson, AZ 85721-0055
    Tel 520-621-6442 | repository@u.library.arizona.edu
    DSpace software copyright © 2002-2017  DuraSpace
    Quick Guide | Contact Us | Send Feedback
    Open Repository is a service operated by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.