• DocumentCode
    605592
  • Title

    NMR chemical shifts in crystalline compounds

  • Author

    Filip, X. ; Tripon, C. ; Filip, C.

  • Author_Institution
    Mol. & Biomol. Phys., INCDTIM, Cluj-Napoca, Romania
  • fYear
    2012
  • fDate
    25-27 Oct. 2012
  • Firstpage
    107
  • Lastpage
    110
  • Abstract
    Solid State NMR assisted crystal structure determination by powder X-Ray diffraction depends on the accuracy of the computed chemical shifts. In this context, a through analysis of the deviations one might expect for the 13C and 1H chemical shift values by varying the C-H and N-H bond lengths within a reasonable 0.1 Å range is performed.
  • Keywords
    X-ray diffraction; bonds (chemical); carbon; chemical shift; crystal structure; hydrogen; nitrogen; nuclear magnetic resonance; C-H; N-H; NMR chemical shift; crystalline compound; powder X-Ray diffraction; solid state NMR assisted crystal structure determination; chemical shifts; molecular structure; quantum chemical computation;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Tier 2 Federation Grid, Cloud & High Performance Computing Science (RO-LCG), 2012 5th Romania
  • Conference_Location
    Cluj-Napoca
  • Print_ISBN
    978-1-4673-2242-3
  • Type

    conf

  • Filename
    6528259
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=605592