Theoretical Studies of Reactions of Silanes

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Article on theoretical studies of reactions of silanes.

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20 p.

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Marshall, Paul 1994.

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Article on theoretical studies of reactions of silanes.

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20 p.

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Abstract: Computational investigations of abstraction reactions of the form X + SiR3H → XH + SiR3 are reviewed, where X = H, O, F and Cl and SiR3H represents SiH4, Si2H6 and (CH3)nSiH4-n (n = 1-3). Si-H bond dissociation enthalpies and energy barriers for the formation of transition states can be calculated to within 5 kJ mol(-1) using e.g. Gaussian 2 theory. Analysis of isodesmic reactions provides a route to reliable thermochemistry for systems too large for Gaussian 2 theory. Expressions for rate constants calculated ab initio using transition state theory are given; they are in generally good agreement with experimental measurements.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/0166128094850267

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  • Journal of Molecular Structure: THEOCHEM, 1994, Amsterdam: Elsevier Science Ltd., pp. 19-25

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  • Publication Title: Journal of Molecular Structure: THEOCHEM
  • Volume: 313
  • Issue: 19
  • Page Start: 19
  • Page End: 25
  • Peer Reviewed: Yes

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  • 1994

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  • Oct. 2, 2015, 9:40 a.m.

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Marshall, Paul. Theoretical Studies of Reactions of Silanes, article, 1994; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725850/: accessed October 16, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.