The electron flow between a metallic aggregate and an organic molecule after excitation with light is a crucial step on which are based the hybrid photovoltaic nanomaterials. So far, designing...
Hydroxymethylsilanetriol
undergoes condensation reactions to form
new structures with an organic part in the formed bridges. As a first
step to explore the formation of these bridges, we studied the corresponding
mechanisms using simple models and theoretical methods. Three mechanisms
were studied for the formation of dimers of hydroxymethylsilanetriol
with bridges: Si–O–C–Si, Si–O–Si,
and Si–C–O–C–Si. Energies are calculated
using M06/6–311+G(d,p) single-point calculations on B3LYP-optimized
geometries in solution and including B3LYP thermodynamic corrections.
The first mechanism for the formation of the Si–O–C–Si
bridge consists of one step. The second mechanism for the formation
of the Si–O–Si bridge consists of two steps. The barrier
for the last mechanism for the formation of the Si–C–O–C–Si
bridge is too high and cannot occur at room temperature. The energy
barriers are 31.8, 27.6, and 65.9 kcal mol–1 for
the first, second, and third mechanisms, respectively. When adding
one explicit water molecule, these energies are 25.9, 22.9, and 80.3
kcal mol–1, respectively. The first and second mechanisms
can occur at room temperature, which is in agreement with the experimental
results.
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