Unstable complexes of sandwich compounds with small molecules 2. Quantum chemical investigation of reaction of metallocenes with molecular oxygen
Physical Chemistry
Received:
- 26 Downloads
Conclusions
- 1.
Using the INDO method in the Figeys-Clack-Oleari parametrization, we have calculated the electronic characteristics of complexes of the form Cp2MO2, where M=V, Cr, Mn, Fe, Co, Ni.
- 2.
For the entire series of metallocenes, the calculation predicts the possibility of forming complexes, whose stabilization energy increases with an increase in atomic number of the metal.
- 3.
Upon coordination of O2 by manganocene, cobaltocene, and nickelocene, we observe a significant decrease in the energy of the singlet-triplet transition of oxygen.
Keywords
Oxygen Small Molecule Atomic Number Molecular Oxygen Stabilization Energy
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
Preview
Unable to display preview. Download preview PDF.
Literature cited
- 1.V. Ya. Bordzilovskii, Candidate's Dissertation, Chemical Sciences, Gorky (1981).Google Scholar
- 2.H. P. Figeys, P. Geerlings, and C. Van Alsenoy, Int. J. Quantum Chem.,11, 705 (1977).Google Scholar
- 3.J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, New York (1970).Google Scholar
- 4.I. I. Grinval'd, N. N. Vyshinskii, G. M. Zhidomirov, et al., Zh. Strukt. Khim.,20, 802 (1979).Google Scholar
- 5.A. A. Bagatur'yants, V. A. Korsunov, N. D. Chuvylkim, and G. M. Zhidomirov, Zh. Fiz. Khim.,53, 2340 (1979).Google Scholar
- 6.V. A. Korsunov, Candidate's Dissertation, Physical-Mathematical Sciences, Moscow (1983).Google Scholar
- 7.M. Gouterman and M. Zerner, Theor. Chim. Acta,4, 44 (1966).Google Scholar
- 8.E. Tonledo, G. De Michels, L. Oleari, and L. Di Spiro, Coord. Chem. Rev.,2, 65 (1967).Google Scholar
- 9.D. V. Clack, Mol. Phys.,27, 1513 (1974).Google Scholar
- 10.M. Hargittai and I. Hargittai, Molecular Geometries of Coordination Compounds in the Vapor State, Akademiai Kiado, Budapest (1977).Google Scholar
- 11.G. M. Zhidomirov, A. A. Bagatur'yants, and I. A. Abronin, Applied Quantum Chemistry [in Russian], Khimiya, Moscow (1979).Google Scholar
- 12.K. B. Wiberg, Tetrahedron,24, 1083 (1968).Google Scholar
- 13.S. J. Arnold, N. Finlayson, and E. A. Ogryzlo, J. Chem. Phys.,44, 2529 (1966).Google Scholar
Copyright information
© Plenum Publishing Corporation 1988