TY - JOUR
T1 - Electronic structure of propene and 3,3,3-trifluoro-propene and implications for chemisorption behavior
AU - Grant, J. L.
AU - Hale, P. D.
AU - Stair, P. C.
N1 - Funding Information:
We thank Dr. Joseph Berkowitz for making available his photoelectron apparatus and lending experimental expertise, Professor Donald Ellis for making available the DV-Xo code, Ms. Anne Testoni for collaboration on the UPS measurements and Professor Mark Ratner for helpful discussions regarding preparation of this manuscript. This research was supported by the Chemistry Division of the National Science Foundation, in part, by grant #CHE-8505723.
PY - 1986
Y1 - 1986
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=5644223255&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=5644223255&partnerID=8YFLogxK
U2 - 10.1016/0368-2048(86)80025-1
DO - 10.1016/0368-2048(86)80025-1
M3 - Article
AN - SCOPUS:5644223255
SN - 0368-2048
VL - 40
SP - 271
EP - 284
JO - Journal of Electron Spectroscopy and Related Phenomena
JF - Journal of Electron Spectroscopy and Related Phenomena
IS - 3
ER -