ISSN:
1573-8353
Keywords:
N-methyl-C-nitro-1,2,4-triazoles
;
anion-radicals
;
quantum-chemical calculations
;
ESR
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The anion-radicals of N-methyl-substituted 3-nitro-1,2,4-triazole have been studied by polarography, ESR, and quantum-chemical methods. The difference in electrochemical behavior of the N-methyl isomers of 3-nitro-1,2,4-triazole has been analyzed. The spin distributions in their anion-radicals have been investigated by quantum-chemical methods. The theoretical data obtained are in poor agreement with experiment. By varying the structural characteristics of the anion-radicals internal geometric parameters have been separated out which prove to have the greatest effect on spin distributions. Geometric structures were established for the investigated isomers by minimizing the functional describing the disagreement of the theoretical and experimental spin distributions on the magnetic nuclei. The calculated hyperfine structure constants for the magnetically active nuclei for the structures obtained were in good agreement with experiment. The influence of solvation effects on the electronic structure parameters of the nitrotriazole anion-radicals has been investigated. Hydrated complexes containing four molecules of water proved to be the most stable. Structural deformation of the solvated anion-radicals occurs in the same direction as on minimizing the functional.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02283544
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