| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394774 | Computational and Theoretical Chemistry | 2012 | 14 Pages |
Abstract
⺠Hydrolysis mechanism of 1-substituted silatranes calculated with MP2/6-31G(d). ⺠Neutral hydrolysis involves ring cleavage of siloxane bond. ⺠Acid-catalyzed hydrolysis involves ring cleavage of silanol bond. ⺠Use of acid catalysis and additional waters offers largest reduction in energetics. ⺠Inclusion of solvent effects do not qualitatively alter theoretical results.
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Physical and Theoretical Chemistry
Authors
Sarom Sok, Mark S. Gordon,