Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital contributions

Jürgen Gräfenstein, Tell Tuttle, Dieter Cremer

Research output: Contribution to journalArticle

16 Citations (Scopus)
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Abstract

The theory for calculating spin-spin coupling constants (SS-CC) was studied using density functional theory (DFT). The mechanism of NMR spin-spin coupling in dependence of the electronic structure of a molecule and its bonding characteristics was also analyzed. A simple form of the new theory for analyzing SSCCs, called decomposition of J into orbital contributions using orbital currents and partial spin polarization (J-OC-PSP), was formulated in terms of one- and two-orbital contributions based on active orbitals. The Fermi contact (FC) coupling mechanism is predominantly based on exchange interactions.

Original languageEnglish
Pages (from-to)9952-9968
Number of pages17
JournalJournal of Chemical Physics
Volume120
Issue number21
Early online date11 May 2004
DOIs
Publication statusPublished - 1 Jun 2004

Keywords

  • decomposition
  • spin-spin coupling constants
  • SSCCs
  • orbitals

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