Abstract
Ab initio FSGO-pseudopotential studies are reported for the nine molecules M(LH3)4; M, L = C, Si, Ge. We report orbital energies, calculated geometries, bonding parameters, and predicted energies of reaction. Comparison with experimental data shows the results to be quite satisfactory. Comparison with the tetrahedral group IV solids affords some clues to the nature of the doped materials. The outstanding observation, from all parameters calculated, is the similarity of (Si, Ge) and their difference from carbon. Comments on possible stability of the compounds are ventured.
Similar content being viewed by others
References
Compare, for instance, Cotton, F. A., Wilkinson, G.: Advanced inorganic chemistry New York: Wiley,. Also, Huheey, J.: Inorganic chemistry p. 309 ff, New York: Harper and Row 1973
Mitchell, K. A.: Chem. Revs.69, 157 (1969); Dyatkina, M. E., Klimenko, N. M: Zh. Struct. Khim.14, 173 (1973); Kwart, H., King, K. G.; d-Orbitals in the chemistry of silicon, phosphorus and sulfur. New York: Springer, 1977
Ratner, M. A., Sabin, J. R.: J. Am. Chem. Soc.99, 3954 (1977)
Frost, A. A.: J. Chem. Phys.47, 3707, 3714 (1967) and later papers. A convenient review is given by Frost, A. A. in Schaefer, H. F. III, ed., Methods of electronic structure theory. New York: Plenum, 1977
Blustin, P. H., Linnett, J. W.: J. Chem. Soc. Faraday Trans. II70, 1557 (1974)
Christoffersen, R. E., Genson, D. W., Maggiora, G. M.: J. Chem. Phys.54, 239 (1971) and later papers
Blustin, P. H.: J. Organomet. Chem.105, 161 (1976)
Shipman, L. L., Christoffersen, R. E.: J. Am. Chem. Soc.95, 1408, 4733 (1973) and later papers
Lewis, G. N.: J. Am. Chem. Soc.38, 762 (1916)
Topiol, S., Frost, A. A., Moskowitz, J. W., Ratner, M. A.: J. Am. Chem. Soc.99, 4276 (1977); J. Chem. Phys.66, 5130 (1977)
Topiol, S., Moskowitz, J. W., Frost, A. A., Ratner, M. A.: J. Chem. Soc. Faraday II,74, 1521 (1978). (Note the last entry in Table 1 of this reference should be changed from −18.0 to −28.0)
Melius, C. F., Goddard III, W. A., Kahn, L. R.: J. Chem. Phys.56, 3342 (1972); Melius, C. F., Olafson, B. E., Goddard III, W. A.: Chem. Phys. Letters28, 457 (1974); Kahn, L. R., Baybutt, P., Truhlar, D. G.: J. Chem. Phys.65, 3826 (1976). An early discussion is given by Kahn, L. R., Goddard III, W. A.: Chem. Phys. Letters2, 667 (1968)
Lappert, M. F., Pedley, J. B., Simpson, P., Spalding, T.: J. Organomet. Chem.29, 195 (1971)
Craig, D. P., Maccoll, A., Nyhulm, R. S., Orgel, L. E., Sutton, L. E.: J. Chem. Soc.1954, 332; J. Chem. Phys.37, 601 (1962)
Maccoll, A.: Trans. Far. Soc.,43, 60 (1947)
e.g. Bock, H., Ensslin, W.: Angew. Chem. Int. Ed.10, 404 (1971)
But a successful FSGO eléctronegativity correlation has been obtained by Simons, J. P., Zandler, M. E., Talaty, E. R.: J. Am. Chem. Soc.98, 7869 (1976)
Allred, A. L.: J. Inorg. Nuc. Chem.17, 215 (1961)
Pitt, C. G., Bursey, M. M., Rogerson, R.: J. Am. Chem. Soc.92, 519 (1970); West, R., Carberry, E.: Science189, 179 (1975); Allred, A. L., Ernst, C. E., Ratner, M. A.: in Rheingold, A. L. ed., Homoatomic rings, chains and macromolecules of main-group elements. Amsterdam: Elsevier, 1977
Bosworth, Y. M., Clark, R. J. H., Rippon, D. M.: J. Mol. Spectr.46, 240 (1973)
Woods, J. J., Simons, G.: J. Am. Chem. Soc.100, 2021 (1978)
Kasper, J. S., Richards, S. M.: Acta Cryst.17, 752 (1964)
These compounds should be stable when treated carefully; the Si-H bond is very labile, so that silanes are in fact quite difficult to handle.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Toman, J.J., Frost, A.A., Topiol, S. et al. Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH3)4; M, L = C, Si, Ge. Theoret. Chim. Acta 58, 285–294 (1981). https://doi.org/10.1007/BF02426904
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02426904