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Molecular structures, energies, NBO analysis and sigmatropic behaviour of 1-Indenyl(dihydro)borane ( 1 ) and 1-Indenyl-threecarbonylcobalt(I) ( 2 ) were investigated using DFT and ab initio molecular orbital methods. In these compounds BH 2 and Co(CO) 3 fragments areisolobal. The Results of calculations using B 3 LYP , HF and MP2methods [Basis set 6-311+G**] showed that -BH 2 and -Co(CO) 3 had similar behaviour in sigmatropic shifts. Prototropic shifts in compounds 1 and 2 have similar mechanisms too. Results showed that metallotrotropic shift is faster than Prototrpic shift in compounds 1 and 2 . The activation energies (Ea) of Prototropic shift in compounds 1 and 2 are 18.83 and 17.38 kcal.mol -1 . These energies are higher than -BH 2 shifts in compound 1 (10.11 kcal.mol -1 ) or migration of -Co(CO) 3 fragment in compound 2 (12.39 kcal.mol -1 ) . Lower amount of activation energy in borotropic shift and cobalt`s fragment shift show that rotation of boron and cobalt on the indol ring can happen in the ambient temperature. Calculation results revealed that migration of proton and Co(CO) 3 was carried out via suprafacial[1,2]-sigmatropic mechanism while -BH 2 shift took place via antrafacial [1,3]-rearangment.

Prototropic and metallotropic migration of isolobal fragments on indol rings. Theoretical study and NBO analysis