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Chemical Sciences Division
Applied Chemicals and Materials Division
Theoretical study on the reactivities of stannylene and plumbylene and the origin of their activation barriers
Chem. Euro. J.
6073 - 6084
CH4 + (CH3)2C → iso-C4H10
no rate data available
The reaction mechanism was studied with ab initio methods. Geometries were fully optimized without imposing any symmetry constraints. Their geometries and energetics were calculated by using nonlocalized DFT in conjunction with a standard LANL2DZ basis set. The spin-unrestricted (UB3LYP) formalism was used for the open-shell (triplet) species. Frequency calculations were performed on all structures to confirm that the reactants, intermediates, and products had no imaginary frequencies, and that transition states possessed only one imaginary frequency. Energies include unscaled vibrational zero-point energies. Single-point energies were also calculated at CCSD(T)(frozen)/LANL2DZdp//B3LYP/LANL2DZ level of theory.
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