AM1 and PM3 semiempirical molecular orbital study of silatranes. Part 2. The 1-methylsilatrane

G. I. Csonka, P. Hencsei

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Abstract

AM1 and PM3 semiempirical models have been employed to study the bonding and structure of 1-methyl-silatrane using full geometry optimization. Heats of formation were calculated at various Si-N distances between 220 and 360pm. Two minima were found on the energy profile when C3 symmetry was retained. A third local energy minimum was found, in a non-symmetrical conformation.

Original languageEnglish
Pages (from-to)251-259
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume283
Issue numberC
DOIs
Publication statusPublished - Jul 1993

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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