Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4


Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.

Creation Date: 2010
UNT College of Arts and Sciences
UNT Scholarly Works
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Creator (Author):
Zhou, Xin

University of North Texas

Creator (Author):
Hrovat, David A.

University of North Texas

Creator (Author):
Borden, Weston T., 1943-

University of North Texas

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, D.C.]
  • Creation: 2010

Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.

Department: Chemistry

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2010 American Chemical Society.


Abstract: B3LYP, CCSD(T), and CASPT2 calculations with the 6-311+G(2df) basis set have been performed on the radical anion and radical cation of cyclobutanetetraone (1). The very similar energies computed for the 2B1g and 2A2u states of both 1·+ and 1·- indicate that the singly occupied b1g and a2u MOs in these two states of the radical cation and anion have nearly the same energies, thus supporting the previously made prediction that neutral 1 has a 3B2u ground state. Reaction of squaric acid with O.(-), followed by negative ion photoelectron spectroscopy (NIPES) on the 1.(-) thus formed, is proposed as an experimental test of the startling prediction that tetraketone (1), a molecule that would be expected to be a closed-shell singlet, actually has a triplet ground state.

Physical Description:

5 p.

Keyword(s): relative energies | triplet ground states | radical anions
Source: Journal of Physical Chemistry A, 2010, Washington D.C.: American Chemical Society, pp.1304-1308
UNT College of Arts and Sciences
UNT Scholarly Works
  • DOI: 10.1021/jp905462b |
  • ARK: ark:/67531/metadc71812
Resource Type: Article
Format: Text
Access: Public
Publication Title: Journal of Physical Chemistry A
Volume: 114
Page Start: 1304
Page End: 1308
Peer Reviewed: Yes