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1H, 13C and 15N NMR spectroscopic, x-ray structural and ab initio/HF studies on nitramino and N-alkylamino-4-nitro derivatives of pyridine N-oxides and pyridines

✍ Scribed by Katri Laihia; Erkki Kolehmainen; Elina Virtanen; Maija Nissinen; Aniela Puszko; Zofia Talik

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
130 KB
Volume
41
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The ^1^H, ^13^C and ^15^N NMR spectra in DMSO‐d~6~ 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 ^1^H,X (X = ^13^C and ^15^N) 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: C~6~H~7~O~2~N~3~, M = 153.15, triclinic, space group P‐1 (No. 2), a = 7.0275(4), b = 6.8034(3), c = 8.6086(5) Å, α = 103.620(2), β = 90.309(2), γ = 122.215(3)°, V = 334.11(3) Å^3^, Z = 2. Copyright © 2003 John Wiley & Sons, Ltd.

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