NMR parameters of transition metal complexes. Methods and applications

Michael Buehl, Martin Kaupp

Research output: Chapter in Book/Report/Conference proceedingChapter


This chapter provides an overview of first-principles computations targeted at NMR properties of transition-metal complexes. Recent methodological developments and illustrative applications are highlighted, all of which are rooted in density functional theory. Special attention is called to chemical applications of such NMR computations, ranging from structure elucidation of metalloenzymes to detailed interpretation of NMR spectra of paramagnetic compounds.
Original languageEnglish
Title of host publicationComputational Inorganic and Bioinorganic Chemisty
Subtitle of host publicationEncyclopedia of Inorganic Chemistry
EditorsE. I. Solomon, R. A. Scott, R. Bruce King
Place of PublicationNew York
ISBN (Print)978-0-470-69997-3
Publication statusPublished - 2009


  • DFT
  • NMR


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