CaltechAUTHORS
  A Caltech Library Service

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. http://resolver.caltech.edu/CaltechAUTHORS:20120621-151400412

[img]
Preview
PDF - Published Version
See Usage Policy.

465Kb

Use this Persistent URL to link to this item: http://resolver.caltech.edu/CaltechAUTHORS:20120621-151400412

Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.452418DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v86/i12/p6701_s1PublisherUNSPECIFIED
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).
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-AM03-76F00767
Department of Energy (DOE)DE-AT03-76ER72004
CAPES (Brazil)UNSPECIFIED
UFPE (Brazil)UNSPECIFIED
Subject Keywords:acetylacetone; ketones; electron spectroscopy; spin; forbidden transitions; electronic structure; electron−molecule collisions; excitation; energy−level transitions
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics7516
Classification Code:PACS: 34.80.Gs
Record Number:CaltechAUTHORS:20120621-151400412
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120621-151400412
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
Collection:CaltechAUTHORS
Deposited By: Aucoeur Ngo
Deposited On:22 Jun 2012 14:54
Last Modified:26 Dec 2012 15:22

Repository Staff Only: item control page