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Updated: Jan 30, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes
Andreas Ehnbom1, Michael B Hall1, John A Gladysz1
1Department of Chemistry , Texas A&M University , P.O. Box 30012, College Station , Texas 77843-3012 , United States.
Abstract:
Nucleus independent chemical shifts (NICS) for conjugated polyynes H(C≡C) nH are reported ( n = 2-10). There is marked shielding within the carbon chain, gradually decreasing with radial distance and transitioning to a weakly deshielding region at 2.5-3.0 Å, as well as other trends. Interestingly, the magnitude of the shielding is only very weakly dependent upon the chain length or distance from the termini. 1H and 13C NMR chemical shifts are also computed and the trends analyzed.
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