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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.

TitelOn the Lack of Correlation between Bond Lengths, Dissociation Energies and Force Constants. The Fluorine-Substituted Ethane Homologues
VerfasserMartin Kaupp, Sebastian Riedel
Datum2004
Kennung10.1002/chem.201203306
Quelle/n
Erschienen inInorg. Chim. Acta 2004, 6, 1865 - 1872
Spracheeng
ArtText