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The isomerization reactions of Fe(C 8 H 6 ) 2 and Fe(C 10 H 8 ) 2 have been investigated by the means of DFT calculations. Several low-energy isomers having a C–C bond linking the two ligands exist in both cases, in addition to an isomer in which the two ligands are not connected. Calculation show that, apart one exception in the bis(azulenyl)iron case,...
DFT calculations were performed to gain insight of possible dihydrogen uptake by the electron-deficient metallaborane (CpRe) 2 B 6 H 6 (A). Results first revealed a possible H–H insertion in A, giving rise to the formation of (CpRe) 2 B 6 H 8 isomers accompanied with an opening of B–B bonds in the B 6 H 6 ring and Re–B bonds breaking...
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