Preview

Fine Chemical Technologies

Advanced search

Thermodynamic stability of isomers of mono- and dianions of dicarba-nido-undecaborates

Full Text:

Abstract

The structural and thermodynamic parameters of isomers of mono- and dianions of dicarba-nido-undecaborates were calculated by DFT (B3LYP/6-31G**, B3LYP/6-311+G**, M062X/6-311+G**, PCM/B3LYP/6-311+G**), MP2 (MP2/6-311+G**), G2MP2, G2 approximations.

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


References

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

2. Busby D.C., Hawthorne M.F. The crown ether promoted base degradation of p-carborane // Inorg. Chem. 1982. V. 21. P. 4101-4107.

3. 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- // ДАН СССР. 1977. Т. 234. С. 837-840.

4. 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.

5. Fox M.A., Hughes K., Johnson A.L., Paterson Michael A. J. Do the discrete dianions C2B9H112- exist? Characterisation of alkali metal salts of the 11-vertex nido dicarboranes, C2B9H112-, in solution // J. Chem. Soc. Dalton. Trans. 2002. P. 2009-2019.

6. Fox M.A. Crystal and molecular structures of the nido-carborane anions, 7,9- and 2,9-C2B9H12- // J. Chem. Soc. Dalton. Trans. 2002. P. 2132-2141.

7. Kiani F.A., Hofmann M. Structural increment system for 11-vertex nido-boranes and carboranes // Inorg. Chem. 2004. V. 42. №. 26. P. 8561-8571.

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, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

9. Fox M.A., Goeta A.E., Judith A. K. Howard, Hughes A.K., Johnson A.L., Keen D.A., Wade K., Wilson C.C. The molecular structure of (PSH+)(nido-7,8-C2B9H12-) determined by neutron diffraction (PS = proton sponge, 1,8-Bis(dimethylamino)naphthalene) // Inorg. Chem. 2001. V. 40. №. 1. P. 173-175.

10. Saxena A.K., Maguire J.A., Hosmane N.S. Recent advances in the chemistry of heterocarborane complexes incorporating s- and p-block elements // Chem. Rev. 1997. V. 97. №. 6. P. 2421-2462.

11. Howe D.V., Jones C.J., Wiersema R.J., Hawthorne M. F. Deuteration and spectroscopic studies of (3)-1,2- and (3)-1,7-dicarba-nido-dodecahydroundecaborate(1 -) and (3)-1,2-dicarba-nido-undecaborane(13) // Inorg. Chem. 1971. V. 10. № 11. P. 2516-2523.


For citation:


Knyazev S.P., Kostiokovitch A.Yu. Thermodynamic stability of isomers of mono- and dianions of dicarba-nido-undecaborates. Fine Chemical Technologies. 2011;6(4):59-65. (In Russ.)

Views: 57


ISSN 2410-6593 (Print)
ISSN 2686-7575 (Online)