Molecular mechanics calculations of 10-vertex boron cage compounds.

Abstract

The model proposed earlier for molecular mechanics calculations of 7- and 12-vertex boranes, carboranes, and metallocarboranes has been extended to the case of 10-vertex borane cage compounds. To use the MM3 program with the standard connectivity file, and to avoid program alterations, the 10-vertex cages of the molecules were presented as a superposition of four formally independent fragments. Interactions between the fragments were described with a Hill-like potential, with the parameters adjusted for valence interactions. Standard values for the bond lengths and bond angles in the 10-vertex boron cage have been found by statistical analysis of X-ray data on borane cage compounds stored in the Cambridge Structural Database. Several substituted neutral molecules and anions have been considered, and good agreement of the calculated and experimental data has been obtained. Using the approach developed, the unknown structure of the [mu-B20H16O(CH2)4O(CH2)2CH(CH3)2]3- ion has been calculated.