Electronic structure of propene and 3,3,3-trifluoro-propene and implications for chemisorption behavior

J. L. Grant, P. D. Hale, Peter C Stair

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Abstract

The electronic structures of propene and 3,3,3-trifluoropropene are investigated by core and valence level photoelectron spectroscopies, Hartree-Fock Self-Consistent Field (SCF) calculations and discrete-variational Hartee-Fock-Slater (DV-Xα) calculations. Ionization energies calculated by the DV-Xα method are in good agreement with measured He(I) photoelectron spectra. Orbital eigenvalues obtained from the SCF calculations show an ordering consistent with that exhibited by the DV-Xα ionization energies. The lowest unoccupied molecular orbital of trifluoropropene was stabilized relative to propene, so that electron accepting ability was enhanced upon fluorination. The spectral assignment and electron accepting properties of 3,3,3-trifluoropropene are discussed in relation to chemisorption interactions on solid surfaces.

Original languageEnglish
Pages (from-to)271-284
Number of pages14
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume40
Issue number3
DOIs
Publication statusPublished - 1986

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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