ELECTRONIC-STRUCTURES OF THE ISOLOBAL PAIR, RU-3(CO)(9)(CH)(2) AND (BH)(3)(CH)(2) - THE 18-ELECTRON RULE VERSUS SKELETAL ELECTRON-PAIR COUNTING
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abstract
The isolobal relationship between Ru(CO)3 and BH is explored through detailed comparisons of molecular- orbital calculations on the clusters, Ru3(CO)9(CH)2 and (BH)3(CH)2. In addition to the principle bonds, which are the same as those one would predict from skeletal electron-pair counting (SEPC), the molecular-orbital calculations suggest that there are important secondary bonding interactions not predicted by SEPC. The most important of these are the interactions one would invoke if one enforced the 18-electron rule on Ru. Thus, the "t2g" electron pairs, which SEPC views as spectator pairs, are actually involved in the bonding to a small degree. 1993.
