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On the lack of correlation between bond lengths, dissociation energies, and force constants: the fluorine-substituted ethane homologues

Martin Kaupp, Sebastian Riedel – 2004

Accurate ab initio coupled-cluster (CCSD) calculations have been used to evaluate systematically the E–E bond lengths, homonuclear dissociation energies, and force constants of a series of fluorine-substituted ethane homologues H₃−nFnE–EH₃−₃Fn (n=0–3), H₃E–EF₃, and H₃E–EH₂F (E=C, Si, Ge, Sn) in their staggered ethane-like conformations. The pronounced lack of correlation between bond lengths, dissociation energies, and force constants observed previously with E=Sn has also been found for the lighter group 14 homologues. However, each element in the group exhibits a different behavior. Attempts are made to interpret the findings in the context of electronegativity, hybridization defects, as well as negative and geminal hyperconjugation.

Titel
On the lack of correlation between bond lengths, dissociation energies, and force constants: the fluorine-substituted ethane homologues
Verfasser
Martin Kaupp, Sebastian Riedel
Datum
2004
Quelle/n
Erschienen in
Inorg. Chim. Acta 2004, 6, 1865 - 1872
Zitierweise
DOI: 10.1016/j.ica.2003.11.019
Sprache
eng
Art
Text