6533b86ffe1ef96bd12ce5ab
RESEARCH PRODUCT
1H,13C and15N NMR spectroscopic, x-ray structural andab initio/HF studies on nitramino andN-alkylamino-4-nitro derivatives of pyridineN-oxides and pyridines
Aniela PuszkoKatri LaihiaZofia TalikMaija NissinenErkki KolehmainenElina Virtanensubject
StereochemistryChemical shiftAb initioGeneral ChemistryCarbon-13 NMRTriclinic crystal systemTautomerNMR spectra databasechemistry.chemical_compoundCrystallographychemistryPyridineProton NMRGeneral Materials Sciencedescription
The 1H, 13C and 15N NMR spectra in DMSO-d6 were measured for eight nitraminopyridine N-oxides, ten 4-nitropyridine N-oxides, four 2-nitraminopyridines and five 4-nitropyridines. Their chemical shift assignments are based on PFG 1H,X (X = 13C and 15N) HMQC and HMBC experiments. The relative energies for the tautomers of two nitraminopyridine N-oxides were determined by ab initio HF/6–311G** calculations. A single-crystal x-ray structural analysis was made for 4-methyl-2-nitraminopyridine: C6H7O2N3, M = 153.15, triclinic, space group P-1 (No. 2), a = 7.0275(4), b = 6.8034(3), c = 8.6086(5) A, α = 103.620(2), β = 90.309(2), γ = 122.215(3)°, V = 334.11(3) A3, Z = 2. Copyright © 2003 John Wiley & Sons, Ltd.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-01-01 | Magnetic Resonance in Chemistry |