Conclusions
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1.
A CNDO/2 calculation gave the electronic parameters of representative bicyclic bisureas of the bicyclooctane, bicyclononane, purone, and spirane series.
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2.
A comparison of the electron densities on the atoms, which are potential coordination sites with biometals, showed that the coordination of the BBM at the oxygen atoms is preferable to coordinaton at the nitrogen atoms.
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3.
The relative changes in the charges on the oxygen and nitrogen atoms indicate that not only the carbonyl group oxygen atoms but also the ring nitrogen atoms are possible coordination sites, and substituents affect the charges on the atoms capable of coordination with metals.
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Literature cited
D. Akyev, Kh. A. Annadurdyev, T. S. Pivina, and V. A. Shlyapochnikov, Izv. Akad. Nauk SSSR, Ser. Fiz.-Tekh., Khim. Geol. Nauk, No. 4, 58 (1983).
D. Akyev, T. S. Pivina, and V. A. Shlyapochnikov, Izv. Akad. Nauk SSSR, Ser. Fiz.-Tekh., Khim. Geol. Nauk, No. 6, 87 (1983).
A. Yu. Tsivadze, I. S. Ivanova, I. K. Kireeva, and L. Kh. Minacheva, Abstracts of the 15th All-Union Chugaev Conference on the Chemistry of Complexes [in Russian], Kiev (1985), p. 41.
M. A. Porai-Koshits, A. Yu. Tsivadze, I. S. Ivanova, et al., Koord. Khim.,11, No. 9, 1246 (1985).
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 2, pp. 456–457, February, 1989.
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Akyev, D., Lebedev, O.V., Pivina, T.S. et al. Electronic structure of bicyclic bisureas. Russ Chem Bull 38, 400–401 (1989). https://doi.org/10.1007/BF00953637
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DOI: https://doi.org/10.1007/BF00953637