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Updated: Aug 31, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Analysis of the origin of through-space proton NMR deshielding by selected organic functional groups
N H Martin1, J D Brown, K H Nance
1Department of Chemistry, University of North Carolina at Wilmington, Wilmington, NC 28403-5932, USA. martinn@uncwil.edu
Abstract:
GIAO-HF and IGLO-DFT computations of isotropic magnetic shieldings were used to map the NMR shielding environments of small molecules exemplifying selected organic functional groups. Two different probes were employed: a methane molecule and NICS (nucleus-independent chemical shifts) based on computed absolute isotropic shieldings. The reason for the different results obtained using these two probes is perturbation of the wave function by the proximity of methane to the pi bond, as analyzed by the localized orbital contributions to the shieldings. [structure: see text]
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