Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach

The population analysis of higher order densities previously described by u s and other investigators, has been applied to the description of 1,5-X2B3H 3(X = N, CH, P, SiH, BH-) members of the closo-borane family. The calculate d results, obtained at the SCF level, suggest the presence of three-center nonclassical bonds in the majority of systems studied. The good agreement b etween our results and those obtained from more sophisticated methods make this procedure a suitable and simple tool for detecting and localizing thre e-center bonds. (C) 1999 John Wiley & Sons, inc.