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

Producció científica: Article en revista indexada › Article › Avaluat per experts

12 Citacions (Web of Science)

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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.

Idioma original	Anglès
Pàgines (de-a)	897-900
Nombre de pàgines	4
Revista	Magnetic Resonance in Chemistry
Volum	54
Número	11
DOIs	https://doi.org/10.1002/mrc.4470
Estat de la publicació	Publicada - de nov. 2016
Publicat externament	Sí

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title = "Additional pitfalls of using 1,1-ADEQUATE for structure elucidation",

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.",

keywords = "(3)J(CC) correlations, 1, 1-adequate, DFT calculations, Inadequate, J-modulated ADEQUATE",

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AU - Sauri, Josep

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AU - Martin, Gary E.

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AB - 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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KW - DFT calculations

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KW - J-modulated ADEQUATE

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

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