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 missing1JCCcorrelations in strongly coupled13C-13C AB spin systems and unusually large multi-bond (nJCC) correlations associated with particular functional groups. These largenJCCcorrelations observed in 1,1-ADEQUATE spectra could be mistaken for1JCCcorrelations. Copyright © 2016 John Wiley & Sons, Ltd.
authors.affiliation: Department of Process Chemistry, Merck Research Laboratories, 126 East Lincoln Ave., Rahway, NJ, 07065, USA. ryan.cohen@merck.com.
authors.forename: Ryan D
authors.initials: RD
authors.lastname: Cohen
authors.affiliation: Department of Process Chemistry, Merck Research Laboratories, 126 East Lincoln Ave., Rahway, NJ, 07065, USA. josep.sauri.jimenez@merck.com.
authors.forename: Josep
authors.initials: J
authors.lastname: Saurí
authors.affiliation: Department of Medicinal Chemistry, Merck Research Laboratories, 126 East Lincoln Ave., Rahway, NJ, 07065, USA.|DuPont Crop Protection, Stine-Haskell Research Center, 1090 Elkton Rd., Newark, DE, 19714, USA.
authors.forename: Chelsea A
authors.initials: CA
authors.lastname: Huff
authors.affiliation: Department of Medicinal Chemistry, Merck Research Laboratories, 126 East Lincoln Ave., Rahway, NJ, 07065, USA.
authors.forename: Shane W
authors.initials: SW
authors.lastname: Krska
authors.affiliation: Department of Process Chemistry, Merck Research Laboratories, 126 East Lincoln Ave., Rahway, NJ, 07065, USA.
authors.forename: Gary E
authors.initials: GE
authors.lastname: Martin
keywords: 1,1-ADEQUATE; 3JCC correlations; DFT calculations; INADEQUATE; J-modulated ADEQUATE