Magnetic multipoles and the ‘pseudo-contact’ chemical shift

A. D. Buckingham, P. J. Stiles

Research output: Contribution to journalArticlepeer-review

60 Citations (Scopus)

Abstract

Formulae are presented for molecular magnetic multipoles in a uniform field and for the corresponding susceptibilities. An explicit expression is given for the magnetic octopole moment of a hydrogenic atom. The well-known dipole formula for the neighbour-anisotropy or ‘pseudo-contact’ contribution to nuclear magnetic shielding is generalized to include higher multipoles. For a nucleus with coordinates (R, θ) relative to an origin in an axially symmetric group the shielding is shown to take the form (Formula presented) where Kn is a coefficient measuring the anisotropy in the group’s 2n-pole susceptibility and the Pn(cos θ) are Legendre polynomials. Sector rules for shift reagents are developed.

Original languageEnglish
Pages (from-to)99-108
Number of pages10
JournalMolecular Physics
Volume24
Issue number1
DOIs
Publication statusPublished - 1972
Externally publishedYes

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