Theoretical studies of hypervalent silicic acid compounds

Gordon, Mark; Carroll, Marshall T.; Davis, Larry P.; Burggraf, Larry W.

Theoretical studies of hypervalent silicic acid compounds

File

1993-GordonMark-TheoreticalStudies.pdf (565.77 KB)

Date

1993-03

Authors

Gordon, Mark

Carroll, Marshall T.

Davis, Larry P.

Burggraf, Larry W.

Publisher

Elsevier B.V.

Authors

Person

Gordon, Mark

Organizational Units

Organizational Unit

Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

History
The Department of Chemistry was founded in 1880.

Dates of Existence
1880-present

Related Units

College of Liberal Arts and Sciences (parent college)

Organizational Unit

Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

Department

ChemistryAmes National 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.

Comments

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.