✦ LIBER ✦

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

✍ Scribed by Joseph D. Augspurger; Angel C. deDios; Eric Oldfield; Clifford E. Dykstra

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 527 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85122-5

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✦ Synopsis

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.

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