Computing nuclear magnetic resonance chemical shielding in large systems via multipole shielding polarizabilities

Joseph D. Augspurger, Angel C. deDios, Eric Oldfield, Clifford E. Dykstra

Research output: Contribution to journalArticlepeer-review

Abstract

Whereas ab initio methods are feasible for computational evaluation of chemical shielding parameters in small molecules or molecular fragments, a simpler method is demonstrated for the evaluation of the relative effects of shielding due to electrostatic interactions, such as those which may arise from both inter- and intra-residue interactions in proteins and other biomolecules. The shielding of a small molecule or molecular fragment is expanded in a multipole power series, and the terms of the series may be evaluated by contemporary ab initio methods. The convergence behavior of this expansion using fluorobenzene is shown as a prototypical molecule, and we conclude that the first three multipole polarizability terms are important, but that hyperpolarizability shielding corrections are negligible.

Original languageEnglish (US)
Pages (from-to)211-216
Number of pages6
JournalChemical Physics Letters
Volume213
Issue number3-4
DOIs
StatePublished - Oct 8 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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