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Rearrangements of dicarba-nido-undecaborates

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Abstract

The thermal and chemically initiated thermal rearrangements of dicarba-nido-undecaborates was explored by computational chemistry. It was shown that the kinetic stability of dianions of these compounds is reduced in the series 2,9 > 7,8 > 1,7 > 2,4 > 2,8 > 1,2 >2,7 > 2,3.

About the Authors

S. P. Knyazev
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


A. Yu. Kostiykovitch
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


References

1. Garret P.M., Tebbe F.N., Hawthorne M.F. The thermal isomerization of C-phenyldicarba-undecaborate(12) // J. Am. Chem. Soc. 1964. V. 86. № 22. P. 5016-5017.

2. Hawthorne M.F., Young D.C., Garrett P.M., Owen D.A., Schwerin S.G., Tebbe F.N., Wegner P.A. The preparation and characterization of the (3)-1,2- and (3)-1,7-dicarbadodecahydroundecaborate ions // J. Am. Chem. Soc. 1968. V. 90. № 4. P. 862-868.

3. Князев С.П., Братцев В.А., Станко В.И. Селективность дейтерообмена в додекагидро-7,8-дикарбанидоундекаборате(1-), 7,8-С2B9H12− // Журн. общей химии. 1976. Т. 46. № 12. С. 2751-2752.

4. Lee H., Onak T., Jaballas J., Tran U., Truong T.U., To H.T. Conversion of site-specific deuterated closo-1,2- and 1,7-C2B10H12 to deuterated nido-7,8- and 7,9-[C2B9H12]− ions, respectively; mechanistic inferences. Comparisons of GIAO-NMR generated [C2B9H12]− chemical shifts with experimental values, and consideration of two principal isomers of the 7,8-[C2B9H12]− ion by comparison of geometry optimization data, NMR chemical shift data, and NMR coupling data to respective experimental data // Inorg. Chim. Acta. 1999. V. 289. № 1-2. P. 11-19.

5. Князев С.П., Братцев В.А., Станко В.И. Структурные перегруппировки в ряду дикарба-нидо-ундекаборатов при алкилировании. Получение и свойства нового типа дикарба-нидо-ундекабората(1-) - 11-R-2,7-C2B9H11− // Докл. АН СССР. 1977. Т. 234. С. 837-840.

6. Князев С.П., Братцев В.А., Станко В.И. Получение и свойства µ-акил-7,9-дикарба-нидо-ундекаборатов(1-) // Журн. общей химии. 1977. Т. 47. № 11. С. 2627-2628.

7. Fox M.A., Howard A.K., Hughes A.K., Malget J.M., Yufit D.S. Synthesis of isomeric B-methylated tantalum carboranes, (Me2N)3TaC2B9H10Me // J. Chem. Soc., Dalton Trans. 2001. V. 15. P. 2263-2269.

8. Gaussian 09, Revision A.02. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox. - Gaussian, Inc., Wallingford CT, 2009.

9. Jacquemin D., Perpete E.A., Ciofini I., Adamo C. Assessment of functionals for TD-DFT calculations of singlet triplet transitions // J. Chem. Theory Comput. 2010. V. 6. P. 1532-1537.

10. Struchkov Yu.T., Antipin M.Yu., Stanko V.I., Brattsev V.A., Kirillova N.I., Knyazev S.P. The structure of a new isomer of dicarba-nido-undecaborane(13) // J. Organomet. Chem. 1977. V. 141. P. 133-139.


For citation:


Knyazev S.P., Kostiykovitch A.Yu. Rearrangements of dicarba-nido-undecaborates. Fine Chemical Technologies. 2011;6(5):125-134. (In Russ.)

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