Walzl, K. N. and Xavier, I. M., Jr. and Kuppermann, A. (1987) Electron‐impact spectroscopy of various diketone compounds. Journal of Chemical Physics, 86 (12). pp. 6701-6706. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20120621-151400412
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The spectra of the diketone compounds biacetyl, acetylacetone, acetonylacetone, 1,2‐cyclohexanedione, and 1,4‐cyclohexanedione have been investigated by the technique of low‐energy variable‐angle electron energy‐loss spectroscopy. With this method low‐lying, spin‐forbidden transitions have been observed. The energy difference between the lowest spin‐allowed and spin‐forbidden n→π∗ excitations in the acyclic diketones is found to be 0.35 eV, on average, which is nearly the same as that of comparable acyclic monoketone compounds; in 1,2‐cyclohexanedione, however, this energy difference is 0.84 eV, more than twice as large. This discrepancy in the magnitude of the n→π∗ singlet–triplet splittings may be attributed to differing amounts of overlap between the initial and final orbitals.
|Additional Information:||© 1987 American Institute of Physics. Received 10 December 1986; accepted 15 January 1987. This work was supported in part by the U.S. Department of Energy, Contract No. DE-AM03-76F00767, Project Agreement No. DE-AT03-76ER72004. One of the authors (I.M.X.) wishes to acknowledge a graduate fellowship from CAPES and UFPE (Brazil).|
|Subject Keywords:||acetylacetone; ketones; electron spectroscopy; spin; forbidden transitions; electronic structure; electron−molecule collisions; excitation; energy−level transitions|
|Other Numbering System:|
|Classification Code:||PACS: 34.80.Gs|
|Official Citation:||Electron-impact spectroscopy of various diketone compounds K. N. Walzl, I. M. Xavier, Jr., and A. Kuppermann, J. Chem. Phys. 86, 6701 (1987), DOI:10.1063/1.452418|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Aucoeur Ngo|
|Deposited On:||22 Jun 2012 14:54|
|Last Modified:||26 Dec 2012 15:22|
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