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Title: Theoretical study on the reactivities of stannylene and plumbylene and the origin of their activation barriers
Journal: Chem. Euro. J.
Volume: 10
Page(s): 6073 - 6084
Year: 2004
Reference type: Journal article
Squib: 2004SU6073-6084
Reaction:
CH3OH + (CH3)2Si → (CH3)2SiHOCH3
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
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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