A theoretical investigation of the coordination of xenon fluorides to transition metals with formation of M-Xe bond was carried out. Theoretical analysis of isolated XeF(n) molecules, from �naked� Xe to neutral XeF2 and XeF4, to anionic XeF5- revealed that the HOMO for any of them is an MO corresponding to the lone pair of Xe with relatively high energy. This finding makes them potentially good s-donor. First, we studied the potential formation of adducts with d6-M(CO)5 as model metal fragment (Lewis acid). These adducts are calculated to have a low bonding energy (~10 kcal/mol). To increase their stability, we turned to isolobal metal fragments, containing late transition metals at the center. Indeed, the M-Xe bonding energy was increased up to ~30 kcal/mol, a magnitude that might make such compounds achievable experimentally under normal conditions. Detailed analysis of bonding and energetics was performed.

Constructing the M-Xe bond in adducts of xenon fluorides with transition metals

246th National Meeting (2013)

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