Additional pitfalls of using 1,1-ADEQUATE for structure elucidation

Ryan D. Cohen; Josep Sauri; Chelsea A. Huff; Shane W. Krska; Gary E. Martin

doi:10.1002/mrc.4470

Additional pitfalls of using 1,1-ADEQUATE for structure elucidation

Ryan D. Cohen
, Josep Sauri
, Chelsea A. Huff
, Shane W. Krska
, Gary E. Martin

Research output: Indexed journal article › Article › peer-review

13 Citations (Web of Science)

Abstract

1,1-ADEQUATE is a powerful and robust NMR experiment to establish carbon-carbon connectivities using modest sample quantities when cryogenic probe technology is available. Yet potential pitfalls of applying this method are not widely appreciated, such as weak or missing (1)J(CC) correlations in strongly coupled C-13-C-13 AB spin systems and unusually large multi-bond ((n)J(CC)) correlations associated with particular functional groups. These large (n)J(CC) correlations observed in 1,1-ADEQUATE spectra could be mistaken for (1)J(CC) correlations. Copyright (c) 2016 John Wiley & Sons, Ltd.

Original language	English
Pages (from-to)	897-900
Number of pages	4
Journal	Magnetic Resonance in Chemistry
Volume	54
Issue number	11
DOIs	https://doi.org/10.1002/mrc.4470
Publication status	Published - Nov 2016
Externally published	Yes

Keywords

(3)J(CC) correlations
1
1-adequate
DFT calculations
Inadequate
J-modulated ADEQUATE

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10.1002/mrc.4470

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abstract = "1,1-ADEQUATE is a powerful and robust NMR experiment to establish carbon-carbon connectivities using modest sample quantities when cryogenic probe technology is available. Yet potential pitfalls of applying this method are not widely appreciated, such as weak or missing (1)J(CC) correlations in strongly coupled C-13-C-13 AB spin systems and unusually large multi-bond ((n)J(CC)) correlations associated with particular functional groups. These large (n)J(CC) correlations observed in 1,1-ADEQUATE spectra could be mistaken for (1)J(CC) correlations. Copyright (c) 2016 John Wiley \& Sons, Ltd.",

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Additional pitfalls of using 1,1-ADEQUATE for structure elucidation

Abstract

Keywords

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