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- W2112186196 abstract "Abstract Silica aerogels possess a variety of unique and remarkable properties, but the mechanisms of silicon alkoxide, Si(OR) 4 , hydrolyses and oligomerization in the initial stage of sol–gel processes are still not well understood. On the basis of density functional theory calculations at the B3LYP/6‐31G(d,p)//B3LYP/6‐311++G(d,p) basis set level, the hydrolysis and oligomerization reactions of Si(OR) 4 in neutral, acidic, and alkaline solutions were systematically investigated and we found that in acidic solutions the precursor Si(OCH 3 ) 4 was inclined to hydrolyze rather than to condense and the hydrolysis processes were energetically more favorable than the neutral ones. In alkaline solutions, the hydrolysis products oligomerize through an S N 1 dimerization mechanism and the condensation rates are fast to form denser colloidal aerogels. Our calculations also testify that the subsequent cyclization reactions are energetically unfavorable." @default.
- W2112186196 created "2016-06-24" @default.
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- W2112186196 date "2012-04-23" @default.
- W2112186196 modified "2023-10-16" @default.
- W2112186196 title "Mechanisms of Silicon Alkoxide Hydrolysis-Oligomerization Reactions: A DFT Investigation" @default.
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- W2112186196 doi "https://doi.org/10.1002/cphc.201200115" @default.
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