Solid-State <sup>17</sup>O NMR and Computational Studies of <i>C</i>-Nitrosoarene Compounds

Wu, Gang; Zhu, Jianfeng; Mo, X. H.; Wang, Ruiyao; Terskikh, Victor V.

doi:10.1021/ja909656w

Cited by 37 publications

(58 citation statements)

References 92 publications

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“…In general, the magnetic shielding at a NMR-active nucleus and the resulting chemical shift can be calculated from first principles to a reasonable degree of accuracy 91,99–101 and, accordingly, the computed values shown in Fig. 10 also agree well with measured solution-state 15 N NMR spectroscopic resonances.…”

Section: Resultssupporting

confidence: 53%

Molecular titanium nitrides: nucleophiles unleashed

et al. 2017

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Section: Resultssupporting

confidence: 53%

Molecular titanium nitrides: nucleophiles unleashed

et al. 2017

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“…Considering the intermediates reported in the literature, 13 for alternative nitro reductions and to explore if the present conditions could also work on these intermediates, representative aromatic nitroso 3, azide 4 and hydroxylamine 5 substrates were synthesised according to literature procedures, 12,14,15 and were subjected to our reduction conditions (Table 3). …”

Section: Methodsmentioning

confidence: 99%

One-step double reduction of aryl nitro and carbonyl groups using hydrazine

Diez‐Cecilia

Kelly

Rozas

2011

Tetrahedron Letters

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“…30,105 Of particular interest for the present work is the wide span of chemical shieldings nitrosoarene-metal complexes display. For instance,

p {-NMe}_{2} {normalC}_{6} {normalH}_{4}^{15} NO, p - [{}^{15}N] -nitroso- N, N -dimethylaniline

(NODMA) has one of the largest 15 N chemical shift anisotropies known.…”

Section: Applicationsmentioning

confidence: 99%

Benchmark fragment-based¹H,¹³C,¹⁵N and¹⁷O chemical shift predictions in molecular crystals

Hartman

Kudla

Day

et al. 2016

Phys. Chem. Chem. Phys.

105

260

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The performance of fragment-based ab initio 1H, 13C, 15N and 17O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), we explore the relative performance of cluster, two-body fragment, and combined cluster/fragment models. The hybrid density functionals (PBE0, B3LYP and TPSSh) generally out-perform their generalized gradient approximation (GGA)-based counterparts. 1H, 13C, 15N, and 17O isotropic chemical shifts can be predicted with root-mean-square errors of 0.3, 1.5, 4.2, and 9.8 ppm, respectively, using a computationally inexpensive electrostatically embedded two-body PBE0 fragment model. Oxygen chemical shieldings prove particularly sensitive to local many-body effects, and using a combined cluster/fragment model instead of the simple two-body fragment model decreases the root-mean-square errors to 7.6 ppm. These fragment-based model errors compare favorably with GIPAW PBE ones of 0.4, 2.2, 5.4, and 7.2 ppm for the same 1H, 13C, 15N, and 17O test sets. Using these benchmark calculations, a set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided and their robustness assessed using statistical cross-validation. We demonstrate the utility of these approaches and the reported scaling parameters on applications to 9-tertbutyl anthracene, several histidine co-crystals, benzoic acid and the C-nitrosoarene SnCl2(CH3)2(NODMA)2.

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Solid-State ¹⁷O NMR and Computational Studies of C-Nitrosoarene Compounds

Cited by 37 publications

References 92 publications

Molecular titanium nitrides: nucleophiles unleashed

Molecular titanium nitrides: nucleophiles unleashed

One-step double reduction of aryl nitro and carbonyl groups using hydrazine

Benchmark fragment-based¹H,¹³C,¹⁵N and¹⁷O chemical shift predictions in molecular crystals

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Solid-State 17O NMR and Computational Studies of C-Nitrosoarene Compounds

Cited by 37 publications

References 92 publications

Molecular titanium nitrides: nucleophiles unleashed

Molecular titanium nitrides: nucleophiles unleashed

One-step double reduction of aryl nitro and carbonyl groups using hydrazine

Benchmark fragment-based1H,13C,15N and17O chemical shift predictions in molecular crystals

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Product

Resources

About

Solid-State ¹⁷O NMR and Computational Studies of C-Nitrosoarene Compounds

Benchmark fragment-based¹H,¹³C,¹⁵N and¹⁷O chemical shift predictions in molecular crystals