ISSN:
1573-9171
Keywords:
molecular mechanics
;
ab initio quantum-chemical calculations
;
metallocarboranes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Molecular mechanics was applied for the first time to calculations of metallocarboranes. For selection of the force field parameters, the results of HF/6-31G* ab initio calculations of (C2B4H6)M model compounds were used, where M = Mg and SiH2. The Hill potential rather than the conventional force field was used for description of deformation of the metal-ligand bond energies. Calculations of [RR′C2B4H4]2M, where R and R′= Me3Si or Me, M = Si, Ge, Sn, Pb, similar to dicyclopentadienyl sandwich metal complexes, showed that these compounds have parallel-sandwich conformation for relatively short metal-ligand distances (M = Si, Ge), and bent-sandwich conformation for the longer distances (M = Sn, Pb). As in the case of bent-sandwich metallocenes, this effect can be accounted for by interligand attraction (dispersion interaction) appearing with the increase of interligand distances.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00696304
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