The Structure of N1‐Hydroxylophine N3‐Oxide (=1‐Hydroxy‐2,4,5‐ triphenyl‐1H‐imidazole 3‐Oxide) in the Solid State

Sánchez-Migallón, Ana; Hoz, Antonio de la; López, Concepcíon; Claramunt, Rosa M.; Infantes, Lourdes; Motherwell, Sam; Shankland, Kenneth; Nowell, Harriott; Alkorta, Ibón; Elguero, José

doi:10.1002/hlca.200390091

Cited by 13 publications

(6 citation statements)

References 41 publications

(18 reference statements)

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“…Further, 1-hydroxy-2,4,5-triphenyl-1H-imidazole 3-oxide, a molecule with the potential for intermolecular proton transfer in the solid state, has been under intensive study [144]. X-ray powder diffraction data revealed that the two independent molecules in the asymmetric unit form chains via O-H…O hydrogen bonds related by a twofold screw axis.…”

Section: Hydrogen Bonding and Prototropic Tautomerismmentioning

confidence: 99%

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

Marek¹,

Lyčka²,

Kolehmainen³

et al. 2007

COC

131

110

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Since our previous review article (Curr. Org. Chem. 2002, 6, 35), significant improvements and an array of 15 N NMR applications in structural analysis have been published. This report aims to update coverage of improvements in methodology and various types of applications published over the period 2001 -2005. Substantial progress in cryogenic probe technology and the commercial availability of cryoprobes have facilitated the measurement of 15 N NMR parameters.The number of solid-state applications has increased significantly during the past few years. In contrast to our previous review, this article covers 15 N solid-state studies. The 15 N NMR chemical shifts of organic molecules are routinely measured by using cross-polarization magic-angle spinning (CP/MAS) techniques. The principal values of the chemical shift tensors can also be determined. 1 H-15 N and 2 H-15 N distance measurements made by means of 1 H detection are currently used in NMR crystallography.User friendly quantum chemical programs allow for the routine calculation of 15 N chemical shielding and indirect spinspin coupling constants, especially using density functional theory (DFT).Applications of 15 N NMR spectroscopy in various fields of chemistry are summarized here. Major sections represent tautomerism, complexation, protonation, and hydrogen bonding. The other topics comprise N-alkylation, N-oxidation, regioisomerism, and changes in configuration or conformation.

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Section: Hydrogen Bonding and Prototropic Tautomerismmentioning

confidence: 99%

15N NMR Spectroscopy in Structural Analysis: An Update (2001 - 2005)

Marek¹,

Lyčka²,

Kolehmainen³

et al. 2007

COC

131

110

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“…6 In 15 N-NMR, solid ammonium chloride was used as reference and the chemical shift data were transformed to external nitromethane through the equation: δ (NO 2 CH 3 ) = δ(NH 4 Cl) -338.1 ppm. 7 When analyzing the NMR parameters reported in Table 1 for 1 H-NMR, In solution, the 13 C-NMR data for C-3 and C-5 of HPz-(1) cannot be compared with those of the corresponding complexes because a mean value of 148.5 ppm, corresponding to the two degenerate forms a and b in fast exchange equilibrium, is observed at 300 K. 8 The coordination Although to a lesser extent, a similar effect takes place on C-ortho.…”

Section: Resultsmentioning

confidence: 99%

Multinuclear NMR study of Au(I), Pd(II) and Ag(I) pyrazole complexes to investigate the coordination mode

Cornago¹,

Claramunt²,

Cano³

et al. 2005

Arkivoc

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“…In a previous paper we determined the structure of N 1 -hydroxylophine N 3 -oxide (or 1-hydroxy-2,4,5-triphenyl-1H-imidazole 3-oxide) 1 from X-ray powder diffraction data [1]. The two independent molecules in the asymmetric unit form chains by O H· · ·O hydrogen bonds.…”

Section: Introductionmentioning

confidence: 99%