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Through-Bond Orbital Coupling in End-Functionalized Bicyclohexylidenes − Photoelectron Spectroscopy and Ab initio SCF−MO Calculations

✍ Scribed by Albert W. Marsman; Remco W. A. Havenith; Sabine Bethke; Leonardus W. Jenneskens; Rolf Gleiter; Joop H. van Lenthe

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 601 KB
Volume: 2000
Category: Article
ISSN: 1434-193X
DOI: 10.1002/1099-0690(200007)2000:14<2629::aid-ejoc2629>3.0.co;2-6

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✦ Synopsis

To establish whether through-bond (TB) orbital interactions occur between the functional groups and the hydrocarbon skeleton in a series of end-functionalized oligo(cyclohexylidenes) 1-12, their He I photoelectron (PE) spectra were measured and analyzed. Vertical ionization energies, I vj , of the highest occupied molecular orbitals (MOs) of 1-12 were assigned using ab initio RHF/6-31G* MO energies (-ε j ) in combination with Koopmans' theorem. Excellent to good agreement was found between the PES and RHF/6-31G* results. In addition, the I vj , assignments were further corrobor-[a

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ChemInform Abstract: Through-Bond Orbita

ChemInform Abstract: Through-Bond Orbital Coupling in End-Functionalized Bicyclohexylidenes — Photoelectron Spectroscopy and ab initio SCF—MO Calculations.

✍ Albert W. Marsman; Remco W. A. Havenith; Sabine Bethke; Leonardus W. Jenneskens; 📂 Article 📅 2001 🏛 John Wiley and Sons ⚖ 30 KB

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