Abstract
Ab initio calculations on vinyldifluoroborane yield a π-contribution of 23 kJ/mol (5.5 kcal/mol) mainly due to the C=C bond and not to the lone pairs of the fluorine atoms. The rotational barrier was also determined. The force field calculations favour the interpretation of the bond structure derived from the theab initio results.
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Literatur
1. Mitt.:Kosmus W., Kalcher K., Mh. Chem.112, 1123 (1981).
Brinckman F. E., Stone F. G. A., J. Amer. Chem. Soc.82, 6218 (1960).
Coyle T. D., Stone F. G. A., J. Amer. Chem. Soc.82, 6223 (1960).
Coyle T. D.,Stafford S. L.,Stone F. G. A., J. Chem. Soc.1961, 3103.
Armstrong D. R., Perkins P. G., Theor. Chim. Acta4, 352 (1966).
Fitzpatrick N. J., Mathews N. J., J. Organometall. Chem.94, 1 (1975).
Holliday A. K.,Reade W.,Johnstone R. A. W.,Neville A. F., Chem. Comm.1971, 51.
Durig J. R., Carter R. O., Odom J. D., Inorg. Chem.13, 701 (1974).
Ford T. A., Orville-Thomas W. J., Spectrochim. Acta23 A, 579 (1967).
Elst R., Rogge W., Oskam A., Recl. Trav. Chim. Bays-Pas92, 427 (1973).
Duncan J. C., Hamilton E., J. Mol. Struct. (Theochem.)76, 65 (1981).
Lindeman L. P., Wilson M. K., J. Chem. Phys.24, 242 (1956).
Wolfe D. F., Humphrey G. L., J. Mol. Struct.3, 293 (1969).
Chacon O., Matzke P., J. Mol. Struct.9, 243 (1971).
Pulay P., in: Applications of Electronic Structure Theory (Schaefer III H. F., Hrsg.). New York: Plenum Press. 1977.
Dunning T. H., J. Chem. Phys.53, 2823 (1970).
Good C. D., Ritter D. M., J. Amer. Chem. Soc.84, 1162 (1962).
Boys S. E., in: Quantum Theory of Atoms, Molecules and the Solid State (Löwdin P. O., Hrsg.). New York: Academic Press. 1966.
Allen L. C., Basch H., J. Amer. Chem. Soc.93, 6373 (1971).
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Kosmus, W., Kalcher, K. π-Bindungsbeitrag in Boranen, 2. Mitt.:Ab initio- und Kraftfeld-Rechnungen von Vinyldifluorboran. Monatsh Chem 113, 265–273 (1982). https://doi.org/10.1007/BF00799553
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DOI: https://doi.org/10.1007/BF00799553