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Through‐Bond Orbital Coupling in End‐Functionalized Bicyclohexylidenes − Photoelectron Spectroscopy and Ab initio SCF−MO Calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Marsman, Albert W. Havenith, Remco W. A. Bethke, Sabine Jenneskens, Leonardus W. Gleiter, Rolf Lenthe, Joop H. Van |
| Copyright Year | 2000 |
| Abstract | 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 HeI photoelectron (PE) spectra were measured and analyzed. Vertical ionization energies, Ivj, of the highest occupied molecular orbitals (MOs) of 1−12 were assigned using ab initio RHF/6−31G* MO energies (−εj) in combination with Koopmans’ theorem. Excellent to good agreement was found between the PES and RHF/6−31G* results. In addition, the Ivj, assignments were further corrobor- |
| Starting Page | 2629 |
| Ending Page | 2641 |
| Page Count | 13 |
| File Format | PDF HTM / HTML |
| DOI | 10.1002/1099-0690(200007)2000:14<2629::AID-EJOC2629>3.0.CO;2-6 |
| Volume Number | 2000 |
| Alternate Webpage(s) | http://tc5.chem.uu.nl/joop/pdfs/marsman-ejoc2000.pdf |
| Alternate Webpage(s) | https://doi.org/10.1002/1099-0690%28200007%292000%3A14%3C2629%3A%3AAID-EJOC2629%3E3.0.CO%3B2-6 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |