MNDO, AM1 and PM3 semiempirical molecular orbital study of 1-fluorosilatrane

G. I. Csonka, P. Hencsei

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

MNDO, AM1 and PM3 semiempirical models have been employed to study the bonding and structure of 1-fluorosilatrane using full geometry optimization. Heats of formations were calculated at different SiN distances between 200 pm and 360 pm. Two minima were found on the energy profile when C3 symmetry was retained. A third local energy minimum has been found, in a non-symmetrical conformation.

Original languageEnglish
Pages (from-to)99-106
Number of pages8
JournalJournal of Organometallic Chemistry
Volume446
Issue number1-2
DOIs
Publication statusPublished - Mar 9 1993

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Molecular orbitals
Conformations
molecular orbitals
Hot Temperature
Geometry
heat of formation
optimization
energy
symmetry
profiles
geometry

ASJC Scopus subject areas

  • Biochemistry
  • Chemical Engineering (miscellaneous)
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Science (miscellaneous)
  • Materials Chemistry

Cite this

MNDO, AM1 and PM3 semiempirical molecular orbital study of 1-fluorosilatrane. / Csonka, G. I.; Hencsei, P.

In: Journal of Organometallic Chemistry, Vol. 446, No. 1-2, 09.03.1993, p. 99-106.

Research output: Contribution to journalArticle

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