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The anion radical of azobispyridin N ‐oxide
Author(s) -
Eargle Dolan H.,
VenturaBatista Maria Isabel,
da Silva José Dias
Publication year - 1975
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270070108
Subject(s) - cndo/2 , oxide , ion , computation , chemistry , computational chemistry , spin (aerodynamics) , materials science , mathematics , organic chemistry , thermodynamics , physics , molecule , algorithm
The anion radical of the fully aromatic di‐ N ‐oxide system of azobispyridine N ‐oxide was prepared and studied by ESR. Utilising computer simulation and CNDO computation the ESR spectrum was interpreted as follows:\documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} {{\rm a}_{\rm N}^{{\rm N} = {\rm N}} = 6 \cdot 93{\rm G};\quad{\rm a}_{\rm N}^{{\rm N} - 0} = 3 \cdot 95{\rm G};\quad{\rm a}_{{\rm H} - 3,5}^{{\rm CH}} = 1 \cdot 92{\rm G};} \\ {{\rm a}_{{\rm H} - 2,6}^{{\rm CH}} = 0 \cdot 61{\rm G}.} \\ \end{array} $$\end{document}Using appropriate equations the spin densities were calculated at\documentclass{article}\pagestyle{empty}\begin{document}$$ \begin{array}{*{20}c} \begin{array}{l}\\ \rho _{\rm N}^{{\rm N} = {\rm N}} = 0 \cdot 214;{\rm }\quad\rho _{\rm N}^{{\rm N} - {\rm 0}} = 0 \cdot 148;{\rm }\quad\rho _{{\rm C} - 3,5} = 0 \cdot 00800; \\ \end{array} \\ {\rho _{{\rm C} - 2,6} = 0 \cdot 0254.} \\ \end{array} $$\end{document}Ths semi‐quinoidal nature of the radical suggests a possible use as a spin label.