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Theoretical estimation of Hammett σ p constants of organic radical groups

  • Article
  • Organic Chemistry
  • Published:
Chinese Science Bulletin

Abstract

A quantum chemistry method was developed to calculate the Hammett substituent constants of various organic radicals. These newly obtained constants allow, for the first time, the quantitative analysis of the electron demand of organic radicals. Calculations reveal that the electron demand of organic radicals varies dramatically. It was demonstrated that the Hammett relationship of bond dissociation energies is determined only by the change of electron demand during the homolysis process.

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Authors and Affiliations

  1. Department of Chemistry, University of Science and Technology of China, Hefei, 230026, China

    Chen Wang & Yao Fu

  2. Department of Chemistry, Tsinghua University, Beijing, 100084, China

    Lei Liu

Authors
  1. Chen Wang
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  2. Yao Fu
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  3. Lei Liu
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Corresponding authors

Correspondence to Yao Fu or Lei Liu.

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Wang, C., Fu, Y. & Liu, L. Theoretical estimation of Hammett σ p constants of organic radical groups. Chin. Sci. Bull. 55, 2904–2908 (2010). https://doi.org/10.1007/s11434-010-4015-5

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  • DOI: https://doi.org/10.1007/s11434-010-4015-5

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