The role of electronic and steric factors in the fluorination of P(III) compounds by Ph3BiF2

Igor M. Rakov, Victor M. Anisimov, Sergei A. Lermontov

Research output: Contribution to journalArticlepeer-review

Abstract

The reactivity of P(III) compounds towards fluorination by Ph3BiF2 was studied from the viewpoint of frontier molecular orbital s theory. The highest occupied molecular orbital (HOMO) energies of phosphites and amidophosphites were calculated. A qualitative relationship between HOMO energy levels and reactivity was found. The difference in chemical behaviour of (Me2N)3P and (Et2N)3P was attributed to steric hindrance. · 1997 Elsevier Science B.V.

Original languageEnglish (US)
Pages (from-to)201-204
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume419
Issue number1-3
DOIs
StatePublished - Dec 8 1997
Externally publishedYes

Keywords

  • AM1
  • Amidophosphite
  • Chemical reactivity
  • Fluorination
  • HOMO
  • Phosphite

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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