Preview

Fine Chemical Technologies

Advanced search

Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives

Full Text:

Abstract

Quantum-chemical calculation of o-, m-, p-carboranes(12) and C2H2B10Cl10 has been carried out by RHF, DFT(B3LYP) and MP2 methods (6-31G** and 6-311++G**). The analysis of electronic structure of these molecules has been performed. The correlations between electronic and thermodynamic parameters with C-H acidity have been elucidated

About the Authors

S. Р. Knyazev

Russian Federation


E. G. Gordeev

Russian Federation


E. A. Chernyshev

Russian Federation


References

1. Изучение некоторых факторов, влияющих на равновесную кислотность соединений в ряду карборанов / Л. И. Кругляк, Э. С. Петров, В. Н. Калинин, Е. Г. Рыс, Л. И. Захаркин,А. И. Шатенштейн // Ж. общ. химии. - 1972. - Т. 42, вып. 11. -С. 2670-2675.

2. Zakharkin, L. I. Preparation and study of decachloro-o-carborane (o-B10Cl10C2H2) / L. I.Zakharkin, N. A. Ogorodnikova // J. Organometal. Chem. -1968. - Vol. 12. - P. 13–22.

3. Leites, L. A. Correlation between some spectral and chemical properties of C–H bonds in carborane molecules / L. A. Leites, L. E. Vinogradova // J. Organomet. Chem. - 1977. - Vol. 125. - P.37–41.

4. Gaussian-98 Revision A.7 / M. J. Frisch [et al.] // Pittsburgh (PA) - Gaussian Inc. 1998.

5. Chandra, A. K. A density functional study of weakly bound hydrogen bonded complexes /A. K. Chandra, M. T. Nguyen // Chem. Phys. - 1998. - Vol. 232. - P. 299–306.

6. Gas-phase acidities of some neutral Bronsted superacids: a DFT and ab initio study /I. A. Koppel, P. Burk, I. Koppel, I. Leito, T. Sonoda, M. Mishima // J. Am. Chem. Soc. - 2000.- Vol.122.- P. 5114–5124.

7. Smith, B. J. Gas-phase acidities: a comparison of density functional, MP2, MP4, F4, G2(MP2,SVP), G2(MP2) and G2 procedures / B. J. Smith, L. Radom // Chem. Phys. Lett.- 1995. - Vol. 245. -P. 123–128.

8. Geissler, P. L. Potential energy landscape for proton transfer in (H2O)3H+: comparison of density functional theory and wavefunction-based methods / P. L. Geissler, T. V. Voorhis, C. Dellago // Chem. Phys. Lett. - 2000. - Vol. 324.- P. 149–155.

9. Kryachko, E. S. Low energy barrier proton transfer in protonated benzene–water complex /E. S. Kryachko, M. T. Nguyen // J. Phys. Chem. A - 2001. - Vol. 105. - P. 153–155.


For citation:


Knyazev S.Р., Gordeev E.G., Chernyshev E.A. Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives. Fine Chemical Technologies. 2008;2(1):31-36. (In Russ.)

Views: 43


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