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The electronic structures of pyridine-N-oxide and related compounds

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Abstract

The electronic structures of pyridinen-oxide, 2- and 4-methoxypyridinen-oxide, their conjugate acids, and 2- and 4-pyridone are calculated using the Pariser-Parr-Pople SCF-CI approximation. The results indicate that the1 B 1←1 A 1 transition of pyridinen-oxide lies in the same energy region as the transition previously assigned as beingn -π*. The strong electronic transitions in the 250–280 mμ region of pyridine-n-oxide, 4-methoxypyridinen-oxide, and 4-pyridone are assigned as being1 A 1←1 A 1.

Zusammenfassung

Die elektronischen Strukturen von Pyridin-N-Oxyd, 2- und 4-Methoxypyridin-N-Oxyd, ihrer Kationen, und von 2- und 4-Pyridon wurden nach der Methode von Pariser-Parr-Popple SCF-CI berechnet. Es ergibt sich, daß der1 B 1←1 A 1 Übergang des Pyridin-N-Oxyds etwa die gleiche Energie besitzt, wie die bisher einemn -π* Übergang zugeordnete Bande. Der intensitätsstarke Übergang des Pyridin-N-oxyds, 4-Methoxypyridin-N-oxyds und 4-Pyridons im Bereich von 250–280 mμ wird einem1A1←1 A 1 Übergang zugeordnet.

Résumé

Les structures électroniques de l'oxyde de pyridine, desn-oxydes de 2- et 4-methoxypyridine, leurs cations, et les 2- et 4-pyridone sont calculés par l'approximation Pariser-Parr-Pople SCF-CI. Les résultats obtenus indiquent que la transition1 B 1←1 A 1 dun-oxyde de pyridine est située dans la même région d'énergie que la transition assignée auparavant comme étantn -π*. Les transitions électroniques fortes dans la région de 250–280 mμ dun-oxyde de pyridine, dun-oxyde de 4-methoxypyridine et du 4-pyridone sont assignées comme étant1 A 1←1 A 1.

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Authors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée, Paris, France

    E. M. Evleth

  2. Board of Studies in Chemistry, The University of California, 95060, Santa Cruz, California, USA

    E. M. Evleth

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  1. E. M. Evleth
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Evleth, E.M. The electronic structures of pyridine-N-oxide and related compounds. Theoret. Chim. Acta 11, 145–155 (1968). https://doi.org/10.1007/BF01184321

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