A Theoretical Study of Nitrososilane and Six Isomers of SiH3NO

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Article on a theoretical study of nitrososilane and six isomers of SiH2NO.

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17 p.

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Marshall, Paul January 8, 1993.

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Article on a theoretical study of nitrososilane and six isomers of SiH2NO.

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17 p.

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Abstract: Geometries have been obtained for seven SiH3NO molecules using HF/6-31G* and MP2/6-31G* theory: nitrososilane, isonitrososilane, silaformaldoxime, silaformaldonitrone, siloxaziridine, iminosilanol and silaformamide. Vibrational frequencies and some internal rotations have been characterized, and relative energies were obtained with MP4/6-31G* and MP4/6-311G** theory at the minimum energy geometries. A theoretical SiH3-NO bond strength of 124 kJ mol−1 in nitrososilane was obtained, in accord with an RRKM analysis of SiH3 + NO recombination kinetics which yielded 117 ± 11 kJ mol−1.

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 http://www.sciencedirect.com/science/article/pii/000926149385107Y

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  • Chemical Physics Letters, 1993, Amsterdam: Elsevier Science Ltd., pp. 493-498

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  • Publication Title: Chemical Physics Letters
  • Volume: 201
  • Issue: 5-6
  • Page Start: 493
  • Page End: 498
  • Peer Reviewed: Yes

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  • January 8, 1993

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  • Oct. 2, 2015, 9:40 a.m.

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Marshall, Paul. A Theoretical Study of Nitrososilane and Six Isomers of SiH3NO, article, January 8, 1993; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725830/: accessed November 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.