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Research on aromatic heterocycles

XXI. Study of the π-electronic structure of the anion and cation radicals of 1,2,5-oxa-, 1,2,5-thia-, and 1,2,5-selenadiazoles and their benzo derivatives

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Abstract

The π-electronic structures of the anion and cation radicals of 1,2,5-oxa-, 1,2,5-thia-, and 1,2,5-selenadiazoles and their benzologs were investigated within the framework of the MO LCAO method within the approximation of zero differential overlap by the Pariser- Parr-Pople method for open shells and by the Longuet-Higgins—Pople method (the “half-electron” method). The two methods give close results.

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Literature cited

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See [1] for communication XX.

Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 8, pp. 1055–1059, August, 1975.

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Gyul'maliev, A.M., Stankevich, I.V. & Todres, Z.V. Research on aromatic heterocycles. Chem Heterocycl Compd 11, 921–924 (1975). https://doi.org/10.1007/BF00470491

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  • DOI: https://doi.org/10.1007/BF00470491

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