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• W2001122429 endingPage "9403" @default.
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• W2001122429 abstract "We use a first-principles calculation and small-angle neutron scattering (SANS) to investigate the mechanism and the nanosize products of the sol−gel reaction with diphenylsilanediol (DPD) and 3-methacryloxypropyltrimethoxysilane (MEMO) precursors in synthesizing a hybrid waveguide material. It is predicted that switching between a DPD hydroxyl and a MEMO methoxy with a reaction rate of 6.8 × 10-6 s-1 at 300 K is the fastest process for the first reaction step, thus generating diphenylmethoxysilanol (DPM) and 3-methacryloxypropyldimethoxysilanol (MEDO) as products. However, we determine that this reaction pathway could be modified by the presence of the H2O released from a catalyst such as Ba(OH)2·H2O. Next, switching between the DPM hydroxyl and the MEDO methoxy is followed to generate diphenyldimethoxysilane (DPDM) and 3-methacryloxypropylmethoxysilanediol (MEMDO). However, condensation between a MEMDO hydroxyl and a DPDM methoxy is found to be most favorable for the third reaction step, which generates the DPDM−MEMDO dimer and CH3OH molecule as products. In a similar fashion, a DPDM methoxy of the DPDM−MEMDO dimer can condense with a MEMDO hydroxyl of the second DPDM−MEMDO dimer to increase the chain, but its reaction rate of 2.8 × 10-11 s-1 is predicted to be about 5 times smaller than that between a DPDM methoxy and a MEMDO hydroxyl. This implies that the reaction rate for the larger nanostructures becomes smaller. Additionally, our SANS measurements determine that the final products from our sol−gel reaction are on the nanometer scale, at sizes from 1.76 to 2.36 nm." @default.
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• W2001122429 date "2005-04-12" @default.
• W2001122429 modified "2023-09-23" @default.
• W2001122429 title "Mechanism and Nanosize Products of the Sol−Gel Reaction Using Diphenylsilanediol and 3-Methacryloxypropyltrimethoxysilane as Precursors" @default.
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• W2001122429 doi "https://doi.org/10.1021/jp044151q" @default.
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