Crystal Structure Theory and Applications

Volume 1, Issue 3 (December 2012)

ISSN Print: 2169-2491   ISSN Online: 2169-2505

Google-based Impact Factor: 1.33  Citations  

Crystal and Molecular Structure, and Spectral Characteristics of Sodium 3,5-Bis(Hydroxyimino)-1-Methyl-2,4,6-Trioxocyclohexanide

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DOI: 10.4236/csta.2012.13009    3,220 Downloads   6,414 Views   Citations

ABSTRACT

Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3); b(?) 12.446(3); c(?) 13.716(3); (o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2) ? and from 1.292(2) to 1.293 ? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I.

Cite this paper

O. Kovalchukova, N. Do, A. Stash, V. Bel’sky, P. Strashnov, A. Alafinov, O. Volyansky, S. Strashnova and K. Kobrakov, "Crystal and Molecular Structure, and Spectral Characteristics of Sodium 3,5-Bis(Hydroxyimino)-1-Methyl-2,4,6-Trioxocyclohexanide," Crystal Structure Theory and Applications, Vol. 1 No. 3, 2012, pp. 46-51. doi: 10.4236/csta.2012.13009.

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