• DocumentCode
    3534434
  • Title

    Solvent, isomers and vibrational effects in DFT calculations for the NMR spin-Hamiltonian parameters of alanine

  • Author

    Atieh, Zeinab ; Allouche, Abdul-Rahman ; Aubert-Frécon, Monique ; Graveron-Demilly, Danielle

  • Author_Institution
    CNRS, Univ. de Lyon, Villeurbanne, France
  • fYear
    2010
  • fDate
    1-2 July 2010
  • Firstpage
    369
  • Lastpage
    372
  • Abstract
    DFT calculations of the 1H chemical shifts and spin-spin coupling constant have been performed for the brain metabolite alanine. Contributions from solvent, isomers and zero-point vibrational corrections have been evaluated. Comparison with experiment demonstrate that all these effects are necessary to improve the agreement between calculated and experimental data.
  • Keywords
    brain models; discrete Fourier transforms; DFT calculations; NMR spin-Hamiltonian parameters; alanine; brain metabolite alanine; isomers; spin-spin coupling constant; vibrational effects; zero-point vibrational corrections; Amino acids; Atomic measurements; Chemical analysis; Geometry; Hydrogen; Magnetic resonance; Nuclear magnetic resonance; Protons; Solvents; Spectroscopy; 1H spin Hamiltonian parameters; DFT/B3LYP calculations; alanine;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Imaging Systems and Techniques (IST), 2010 IEEE International Conference on
  • Conference_Location
    Thessaloniki
  • Print_ISBN
    978-1-4244-6492-0
  • Type

    conf

  • DOI
    10.1109/IST.2010.5548473
  • Filename
    5548473
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=3534434