Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach

Measuring multiple 17O-13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach

A combined multinuclear solid state NMR and gauge included projected augmented wave, density functional theory (GIPAW DFT) computational approach is evaluated to determine the four heteronuclear 1J(13C,17O) couplings in solid 17O enriched naphthalaldehydic acid. Direct multi-field 17O magic angle sp...

Descripció completa

Dades bibliogràfiques
Autors principals:	Rees, G, Day, SP, Barnsley, KE, Iuga, D, Yates, JR, Wallis, JD, Hanna, JV
Format:	Journal article
Idioma:	English
Publicat:	Royal Society of Chemistry 2020

Ítems similars

Mapping of N−C bond formation from a series of crystalline peri-substituted naphthalenes by charge density and solid-state NMR methodologies
per: Rees, GJ, et al.
Publicat: (2021)

Mapping of N−C bond formation from a series of crystalline peri-substituted naphthalenes by charge density and solid-state NMR methodologies
per: Rees, GJ, et al.
Publicat: (2021)

Prediction of NMR J-coupling in solids with the planewave pseudopotential approach.
per: Yates, JR
Publicat: (2010)

A versatile synthesis of bicyclic lactams from 1,8-naphthalaldehydic acid: an extension of Meyers’ method
per: Miguel Ángel Claudio-Catalán, et al.
Publicat: (2013-12-01)

Probing heteronuclear (15)N-(17)O and (13)C-(17)O connectivities and proximities by solid-state NMR spectroscopy.
per: Hung, I, et al.
Publicat: (2009)

Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state.
per: Joyce, SA, et al.
Publicat: (2008)

Prediction of NMR parameters in the solid-state
per: Yates J.
Publicat: (2012-06-01)

Weak intermolecular CH···N hydrogen bonding: determination of 13CH–15N hydrogen-bond mediated J couplings by solid-state NMR spectroscopy and first-principles calculations
per: Webber, AL, et al.
Publicat: (2019)

Solid-state O-17 NMR of amino acids
per: Pike, K, et al.
Publicat: (2004)

High-resolution 13 c NMR of solid polymers /
per: 440311 Schaefer, Jacob, et al.

J-upscaling in two-dimensional solid-state NMR spectroscopy
per: Veera Mohana Rao Kakita, et al.
Publicat: (2022-06-01)

Molecular architecture of softwood revealed by solid-state NMR
per: Oliver M. Terrett, et al.
Publicat: (2019-10-01)

Distinguishing faceted oxide nanocrystals with 17O solid-state NMR spectroscopy
per: Yuhong Li, et al.
Publicat: (2017-09-01)

Ultra-high resolution 17O solid-state NMR spectroscopy of biomolecules: a comprehensive spectral analysis of monosodium L-glutamate·monohydrate.
per: Wong, A, et al.
Publicat: (2011)

Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide.
per: Harris, R, et al.
Publicat: (2006)

Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs
per: Yates, JR, et al.
Publicat: (2004)

Natural abundance (25)Mg solid-state NMR of mg oxyanion systems: a combined experimental and computational study.
per: Cahill, L, et al.
Publicat: (2009)

Applications of High-Resolution Solid-State 13C NMR Spectroscopy to Polymers
per: F. Gh. Farahmand, et al.
Publicat: (1997-06-01)

Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated 11B MAS spin-echo dephasing and calculated 2J(BB) coupling constants for lithium diborate.
per: Barrow, N, et al.
Publicat: (2011)

Visualising crystal packing interactions in solid-state NMR: Concepts and applications
per: Zilka, M, et al.
Publicat: (2017)

Solid-state 17O NMR as a probe for structural studies of proteins in biomembranes.
per: Lemaître, V, et al.
Publicat: (2004)

17O Solid-State NMR Studies of Ta2O5 Nanorods
per: Meng Xu, et al.
Publicat: (2020-04-01)

NMR crystallography: the effect of deuteration on high resolution 13C solid state NMR spectra of a 7-TM protein.
per: Varga, K, et al.
Publicat: (2007)

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.
per: De Gortari, I, et al.
Publicat: (2010)

A review of oxygen-17 solid-state NMR of organic materials--towards biological applications.
per: Lemaître, V, et al.
Publicat: (2004)

A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen.
per: Yates, JR, et al.
Publicat: (2005)

High-resolution (19)F MAS NMR spectroscopy: structural disorder and unusual J couplings in a fluorinated hydroxy-silicate.
per: Griffin, J, et al.
Publicat: (2010)

Carbon-13 NMR Spectroscopy/
per: 252336 Stothers J. B.
Publicat: (1972)

<sup>13</sup>C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study
per: Hadeel Moustafa, et al.
Publicat: (2023-07-01)

A C-13 NMR-STUDY OF PHOTOSYNTHATE TRANSPORT AND METABOLISM IN THE LICHEN XANTHORIA-CALCICOLA OXNER
per: Lines, C, et al.
Publicat: (1989)

Discrimination of chiral guests by chiral channels: variable temperature studies by SXRD and solid state 13C NMR of the deoxycholic acid complexes of camphorquinone and endo-3-bromocamphor.
per: Tahir, M, et al.
Publicat: (2008)

Exploring the intercalation chemistry of layered yttrium hydroxides by 13C solid-state NMR spectroscopy
per: Yanxin Liu, et al.
Publicat: (2022-08-01)

Aspects of solid state 13C CPMAS NMR spectroscopy in coals from the Balkan peninsula
per: ANDREAS GEORGAKOPOULOS
Publicat: (2003-09-01)

Aspects of solid state 13C CPMAS NMR spectroscopy in coals from the Balkan peninsula
per: Georgakopoulos Andreas
Publicat: (2003-01-01)

The structure of Omeprazole in the solid state: a 13C and 15N NMR/CPMAS study
per: Rosa M. Claramunt, et al.
Publicat: (2005-12-01)

New insights into the bonding arrangements of L- and D-glutamates from solid state O-17 NMR
per: Lemaitre, V, et al.
Publicat: (2003)

1H-NMR and 13C-NMR dataset for some oxidative metabolites of CRA13 and their analogs
per: Ahmed H.E. Hassan, et al.
Publicat: (2018-12-01)

Solid-state NMR spectroscopy
per: Reif, Bernd, et al.
Publicat: (2021)

High resolution NMR in solids.
per: Pines, Alexander
Publicat: (2005)

Solid-state NMR of polymers /
per: 356807 Mirau, Peter A.
Publicat: (2001)