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Shirai et al.
basic conditions was demonstrated according to molecular
orbital theory calculations employing the DFT method. Si-C
bond stabilities under acidic and basic conditions were estimated
based on the relative stabilities of σ-complexes and organosilane
carbanions, respectively. Proton affinities of the substrates and
carbanions were chosen as indices to evaluate these stabilities.
The predicted relative Si-C bond stabilities were fairly
consistent with experimental results, which infers that our
assumption and procedure were appropriate. By utilizing our
theoretical computational method, not only the prediction of
Si-C bond cleavage occurrence but also theoretical molecular
design of highly stable precursors during sol-gel condensation
can be achieved.
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Supporting Information Available: XRD patterns of
obtained PMO materials under acidic and basic conditions and
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