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

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

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5 p.

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Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943- 2010.

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

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5 p.

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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.

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  • Journal of Physical Chemistry A, 2010, Washington D.C.: American Chemical Society, pp.1304-1308

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 114
  • Page Start: 1304
  • Page End: 1308
  • Peer Reviewed: Yes

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The Scholarly Works Collection is home to materials from the University of North Texas community's research, creative, and scholarly activities and serves as UNT's Open Access Repository. It brings together articles, papers, artwork, music, research data, reports, presentations, and other scholarly and creative products representing the expertise in our university community. Access to some items in this collection may be restricted.

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  • 2010

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  • Jan. 31, 2012, 10:30 a.m.

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  • Jan. 9, 2015, 5:12 p.m.

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Zhou, Xin; Hrovat, David A. & Borden, Weston T., 1943-. 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, 2010; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc71812/: accessed April 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.