Confined Lewis Pairs: Investigation of the X−→Si20 Interaction in Halogen‐Encapsulating Silafulleranes
Thomas Gasevic,
Marcel Bamberg,
Julius Wicke
et al.
Abstract:A joint theoretical and experimental study on 32 endohedral silafullerane derivatives [X@Si20Y20]– (X– = F– ‐I– ; Y = F‐I, H, Me, Et) and Th‐[Cl@Si20H12Y8]– (Y = F‐I) is presented. First, we evaluated the structure‐determining template effect of Cl– in a systematic series of concave silapolyquinane model systems. Second, we investigated the X– →Si20 interaction energy (Eint) as a function of X– and Y and found the largest Eint values for electron‐withdrawing exohedral substituents Y. Given that X– ions can be … Show more
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