Magnetic octopole contributions to the ‘pseudo-contact’ chemical shift

P. J. Stiles*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)

Abstract

Magnetic multipole contributions to the neighbour-anisotropy or ‘pseudocontact’ shift are examined theoretically. Truncation of the multipolar expansion of the nuclear magnetic shielding at the dipolar terms is shown to be satisfactory for shift reagents relying on paramagnetic anisotropy in metal ions. However, this procedure is unreliable for benzene and macrocyclic shift reagents such as porphyrins. For molecules of this type, the ratio of the octopolar to the dipolar shielding is in the order of a2/R2 where a is the ‘molecular radius’ and R the distance between the centre of the ring system and the nucleus of interest.

Original languageEnglish
Pages (from-to)501-509
Number of pages9
JournalMolecular Physics
Volume27
Issue number2
DOIs
Publication statusPublished - 1974
Externally publishedYes

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