Cluster Patterns in Boranes and Carboranes
Cluster Patterns in Boranes and Carboranes
Several erroneous structures in the carborane literature that do not fit with the generally accepted cluster pattern for boranes and carboranes were corrected. These incorrect geometries reported earlier were due to mis-interpretations of NMR and other characterization data. Nowadays optimized molecular geometries at the MP2/6-31G* level of theory are regarded as more accurate than experimentally (X-ray) determined molecular structures for boranes and carboranes. The combined ab initio/GIAO/NMR method is the best structural tool available in determining molecular geometries of boranes and carboranes in solution and is used by many boron cluster chemists worldwide.