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Electron‐impact spectroscopy of various diketone compounds

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. doi:10.1063/1.452418.

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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.

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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).
Funding AgencyGrant Number
Department of Energy (DOE)DE-AM03-76F00767
Department of Energy (DOE)DE-AT03-76ER72004
Subject Keywords:acetylacetone; ketones; electron spectroscopy; spin; forbidden transitions; electronic structure; electron−molecule collisions; excitation; energy−level transitions
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Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics7516
Issue or Number:12
Classification Code:PACS: 34.80.Gs
Record Number:CaltechAUTHORS:20120621-151400412
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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.
ID Code:32018
Deposited On:22 Jun 2012 14:54
Last Modified:09 Nov 2021 20:03

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