Abstract
Two possible monomers of IO2F3 (C2v, trigonal-bipyramidal and Cs, tetragonal-pyramidal) have been calculated by theLCGO−MO−SCF-method. The calculations indicate the C2v conformation to be strongly favoured by its total energy. The electronic structure of the compound is discussed on the basis of population analysis and electron density maps. A comparison of the19F-NMR spectrum of (IO2F3)n, with these calculated data supports the results indicated by the energy values.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
Literature
A. Engelbrecht, P. Peterfy undE. Schandara, Z. anorg. allg. Chem.384, 202 (1971).
I. R. Beattie undG. J. Van Schalwyk, Inorg. Nucl. Chem. Letters10, 343 (1974).
A. Engelbrecht, O. Mayr, G. Ziller undE. Schandara, Mh. Chem.105, 796 (1974).
P. A. Straub undA. D. McLean, Theoret. Chim. Acta32, 227 (1974).
B. M. Rode, Chem. Phys. Letters, im Druck.
B. M. Rode, in Vorbereitung.
R. F. Stewart, J. Chem. Phys.50, 2485 (1969).
Autoren:W. Meyer undP. Pulay.
B. M. Rode undA. Engelbrecht, Chem. Phys. Letters16, 26 (1972).
H. Johansen, Theoret. Chim. Acta32, 273 (1974).
K. Jug, Theoret. Chim. Acta31, 63 (1973).
Author information
Authors and Affiliations
Additional information
Herrn Prof. Dr.E. Hayek zum 70. Geburtstag gewidmet.
Mit 4 Abbildungen
Rights and permissions
About this article
Cite this article
Rode, B.M. Ab initioSCF-Berechnungen von JO2F3. Monatshefte für Chemie 105, 807–814 (1974). https://doi.org/10.1007/BF00912979
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1007/BF00912979