KUKU

KU ScholarWorks

  • myKU
  • Email
  • Enroll & Pay
  • KU Directory
    • Login
    View Item 
    •   KU ScholarWorks
    • Molecular Biosciences
    • Molecular Biosciences Scholarly Works
    • View Item
    •   KU ScholarWorks
    • Molecular Biosciences
    • Molecular Biosciences Scholarly Works
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Hydrogen bond studies. 85. A very short, asymmetrical, intramolecular hydrogen bond: A neutron diffraction study of pyridine‐2,3‐dicarboxylic acid (C7H5NO4)

    Thumbnail
    View/Open
    TakusagawaF_JCP_1974(60)3866.pdf (635.6Kb)
    Issue Date
    1974-01-01
    Author
    Kvick, Åke
    Koetzle, Thomas F.
    Thomas, Robert
    Takusagawa, Fusao
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
    Show full item record
    Abstract
    A neutron diffraction study of pyridine‐2,3‐dicarboxylic acid (quinolinic acid) has been carried out. The intensities for 3780 reflexions were measured at the Brookhaven High Flux Beam Reactor. The structure was refined to an R(F 2) of 0.054 using starting parameters from a previous x‐ray study. The short intramolecular hydrogen bond [O ··· O: 2.398(3) Å] has no symmetry restriction operating on the hydrogen atom position and is asymmetric. The two O ··· H distances are 1.163(5) and 1.238(5) Å, respectively, and the O–H–O angle is 174.4(4)°. The asymmetry of the bond can be explained by the intramolecular environment. The strain in the molecule caused by the short hydrogen bond results in long carbon‐carbon bonds to the carboxyl groups [1.516(2) and 1.541(2) Å]. The C–O bond lengths [1.219(3), 1.263(2), 1.222(3), and 1.270(2) Å] vary depending on the hydrogen‐bond involvement of the oxygen atoms. The mean C–H distance is 1.087 Å and the N–H distance is 1.036(4) Å. The nitrogen atom is involved in an intermolecular N–H ··· O hydrogen bond [N ··· O: 2.725(2), H ··· O: 1.845(4) Å and angle N–H ··· O: 140.5(2)°]. There are a number of short intermolecular O ··· H–C contacts. The refined neutron scattering length for the nitrogen atom is b̄ N=0.925(4)×10−12 cm.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/60/10/10.1063/1.1680831.
    URI
    http://hdl.handle.net/1808/17174
    DOI
    https://doi.org/10.1063/1.1680831
    ISSN
    0021-9606
    Collections
    • Molecular Biosciences Scholarly Works [590]
    Citation
    Kvick, Åke; Koetzle, Thomas F.; Thomas, Robert; Takusagawa, Fusao. (1974). "Hydrogen bond studies. 85. A very short, asymmetrical, intramolecular hydrogen bond: A neutron diffraction study of pyridine‐2,3‐dicarboxylic acid (C7H5NO4)." Journal of Chemical Physics, 60:3866 (1974). http://dx.doi.org/10.1063/1.1680831.

    Items in KU ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.


    We want to hear from you! Please share your stories about how Open Access to this item benefits YOU.


    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

    Browse

    All of KU ScholarWorksCommunities & CollectionsThis Collection

    My Account

    LoginRegister

    Statistics

    View Usage Statistics

    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

    The University of Kansas
      Contact KU ScholarWorks
    Lawrence, KS | Maps
     
    • Academics
    • Admission
    • Alumni
    • Athletics
    • Campuses
    • Giving
    • Jobs

    The University of Kansas prohibits discrimination on the basis of race, color, ethnicity, religion, sex, national origin, age, ancestry, disability, status as a veteran, sexual orientation, marital status, parental status, gender identity, gender expression and genetic information in the University’s programs and activities. The following person has been designated to handle inquiries regarding the non-discrimination policies: Director of the Office of Institutional Opportunity and Access, IOA@ku.edu, 1246 W. Campus Road, Room 153A, Lawrence, KS, 66045, (785)864-6414, 711 TTY.

     Contact KU
    Lawrence, KS | Maps