The MNDO study of the potential energy surface for 1,5-H-migration in the radicals ĊCl2(CH2)2X(Me)2Et (X = C, Si, Ge)
The optimal geometries of the radicals ĊCl2(CH2)2X(Me)2Et [R1(X)] and CHCl2(CH2)2XMe2CHMe [R2(X)] (X = C, Si, Ge) and the transition state structures for 1,5-hydrogen migration in the radical R1(X) (R1(X) → R2(X)) are determined by use of the MNDO method with unrestricted Hartree-Fock approximation. It is found that the activation energies of these reactions increase on going from C to Si by 1.40 kcal/mole and decrease on going from Si to Ge by 0.56 kcal/mole.
Key wordsMNDO (UHF) 1,5-H-migration activation energy
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