Cluster increments for macropolyhedral boranes.
Cluster increments derived for individual cluster fragments reproduce the DFT computed relative stabilities of macropolyhedral boranes usually within +/-6 kcal mol(-1). A simple summation procedure helps to select the best partner for a given cluster fragment in order to construct the thermodynamically most stable macropolyhedral borane. Cluster increments are considerably smaller for nido-cluster fragments with an even number of vertexes than for odd nido-cluster fragments pointing towards high thermodynamic stability of macropolyhedral boranes with even numbered nido-units.
Kiani
Farooq Ahmad
FA
Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany.
Hofmann
Matthias
M