Origin of Shielding and Deshielding Effects in NMR
Spectra of Organic Conjugated Polyynes

Gladysz, John A.

Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes

Posted on 2019-01-18 - 20:49

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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Ehnbom, Andreas; Hall, Michael B.; Gladysz, John A. (2019). Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes. ACS Publications. Collection. https://doi.org/10.1021/acs.orglett.8b03990

https://doi.org/10.1021/acs.orglett.8b03990

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