Theoretical studies of hypervalent silicic acid compounds

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1993-03
Authors
Gordon, Mark
Carroll, Marshall T.
Davis, Larry P.
Burggraf, Larry W.
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Elsevier B.V.
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Chemistry
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Ames Laboratory
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ChemistryAmes Laboratory
Abstract
Hypervalent silicon compounds play a vital role in polymerization and sol-gel processes. Ab initio all electron calculations are performed to characterize the nature of the species involved in the reaction.... Since the hydration of the reactants may aid in the polymerization process, we have determined both minima and transition state structures for the complexes between Si(OH)4 and H2O. An effective drying agent in the sol-gel process involves the formation of a complex between Si(OH)4 and HF and we have performed ab initio calculations on this system. Finally, the energetics and bonding between Si(OH)4 and NH3 is examined.
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This article is published as Gordon, Mark S., Marshall T. Carroll, Larry P. Davis, and Larry W. Burggraf. "Theoretical studies of hypervalent silicic acid compounds." Computational Materials Science 1, no. 2 (1993): 161-168. DOI: 10.1016/0927-0256(93)90007-A. Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.
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