The Synergy Between Qualitative Theory, Quantitative Calculations, and Direct Experiments in Understanding, Calculating, and Measuring the Energy Differences Between the Lowest Singlet and Triplet States of Organic Diradicals

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Article discussing the synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.

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45 p.

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Lineberger, W. Carl & Borden, Weston T., 1943- April 18, 2011.

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Article discussing the synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.

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45 p.

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Reproduced by permission of The Royal Society of Chemistry.

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Abstract: This Perspective describes research, carried out in the authors' labs over the past forty years, aimed at understanding, predicting, and measuring the singlet-triplet energy differences (∆Est) in diradicals. A theory for qualitatively predicting the ground states of diradicals and the use of Negative Ion Photoelectron Spectroscopy (NIPES) for measuring ∆Est are described. The application of this theory, ab initio calculations, and NIPES to the prediction and measurement of ∆Est in a wide variety of organic diradicals is detailed. Among the diradicals that are discussed in this Perspective are HN, CH3N, PhN, CH2, trimethylenemethane (TMM), oxyallyl (OXA), meta-benzoquinodimethane (MBQDM), meta-benzoquinone (MBQ), tetramethyleneethane (TME), 1,2,4,5-tetramethylenebenzene (TMB), and D8h COT were, in fact, collaborations between the research groups of the authors. These two projects both took advantage of the ability to NIPES to provide information about transition states. Transition-state spectroscopy was used to measure the cabonyl stretching frequency in the singlet state of OXA and to establish that D8h COT violates the strictest version of Hund's rule.

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  • Physical Chemistry Chemical Physics, 2011, Cambridge: Royal Society of Chemistry

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  • Publication Title: Physical Chemistry Chemical Physics
  • Volume: 13
  • Issue: 25
  • Page Start: 11792
  • Page End: 11813
  • 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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  • April 18, 2011

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  • March 2, 2012, 11:47 a.m.

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  • May 23, 2014, 4:41 p.m.

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Lineberger, W. Carl & Borden, Weston T., 1943-. The Synergy Between Qualitative Theory, Quantitative Calculations, and Direct Experiments in Understanding, Calculating, and Measuring the Energy Differences Between the Lowest Singlet and Triplet States of Organic Diradicals, article, April 18, 2011; [Cambridge, United Kingdom]. (digital.library.unt.edu/ark:/67531/metadc77117/: accessed February 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.