The Effects of Ion-pair Formation on the ESR Spectra of the Anion Radicals of 4-Nitropyridine <I>N</I>-Oxide and 4-Nitropyridine

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概要

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• The effect of potassium ion-pair formation on the ESR spectra of the anion radicals of 4-nitropyridine and its <I>N</I>-oxide (4NPO) was studied at various temperatures lower than room temperature. The hyperfine splitting constant values due to hydrogen, nitrogen, and potassium nuclei were determined by applying the simulation technique. The above value arising from the potassium nucleus, decreased with a decrease in the temperature. Molecular orbital calculations covering the whole system of the 4NPO<SUP>−</SUP>–M<SUP>+</SUP> ion pair and employing the McLachlan modification for the spin-density calculation were carried out in order to discuss the configuration of the ion pairs and the temperature dependence of the hyperfine coupling constants. It was reasonably concluded that an alkali metal cation occupies the C<SUB>2</SUB> axis of the anion radicals and is in contact with the nitro-group oxygen atoms (the symmetry of the ion pairs is C<SUB>2v</SUB>.). The temperature dependence of the hyperfine splitting constants was explained using the vibrational model of Atherton and Weissman.

• 公益社団法人 日本化学会の論文

著者

• Kubota Tanekazu

  Shionogi Research Laboratory Shionogi & Co., Ltd.

• Kawamura (née

  Shionogi Research Laboratory, Shionogi & Co., Ltd.

• Nishikida Koichi

  Shionogi Research Laboratory, Shionogi & Co., Ltd.

• Nishikida Koichi

  Shionogi Research Laboratory, Shionogi & Co., Ltd.

関連論文

• Polarography of Pyridine N-Oxide and its Alkyl Derivatives
• Charge-transfer model in considering the reactivity of heteroaromatic nitriles with the enolate anion.
• The Singlet-Triplet Absorption Spectra of Heterocyclic Amine iV-Oxides. II. Pyridine N-Oxide Derivatives
• The Relation between the Electronic Spectra and the Oxidation and Reduction Potentials of Benzenoid Hydrocarbons
• The Singlet-triplet Absorption Spectra of Heterocyclic Amine N-Oxides (I)
• Hydrogen-bonding Effects on the Electron Spin Resonance Spectra of the Anion Radicals of Several Aromatic Amine N-Oxides
• The Effects of Ion-pair Formation on the ESR Spectra of the Anion Radicals of 4-Nitropyridine N-Oxide and 4-Nitropyridine
• The electronic spectra and nonaqueous oxidation and reduction potentials of azoxybenzenes, and their mutual correlation.

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