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Hydrogen Bonds Involving Radical Species

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Noncovalent Forces

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 19))

Abstract

In this chapter, we focused on the structures, patterns, energies, and nature of hydrogen bonds involving radicals, such as H3C, OH, BH2, and BeH, based on the fact that hydrogen-bonded complexes involving radicals may be formed in the related reactions and processes, and are useful for understanding their mechanisms. Theses radicals as the proton donor and acceptor may participate in the formation of different types of hydrogen bonds, including single-electron hydrogen bonds with the single electron of radicals as the proton acceptor, dihydrogen bonds with the hydridic hydrogen of radicals as the proton acceptor, conventional hydrogen bonds with the lone-pair electron of radicals as the proton acceptor or with the proton of radicals as the proton donor. In addition, a covalent interaction is also formed between radicals and the other molecule. The formation of these interactions was understood from the view of HOMO and LUMO of radicals, and their nature was analyzed by the energy decomposition scheme, showing similar nature in most cases with conventional hydrogen bonds. We paid a particular attention to the cooperative effect of single-electron hydrogen bond with other types of interactions as well as the competition among different types of interactions involving radical species.

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Acknowledgements

This work was supported by the Outstanding Youth Natural Science Foundation of Shandong Province (JQ201006) and the Program for New Century Excellent Talents in University (NCET-2010-0923).

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Authors and Affiliations

  1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People’s Republic of China

    Dr. Qing-Zhong Li

  2. School of Ocean, Shandong University, 264209, Weihai, People’s Republic of China

    Dr. Hai-Bei Li

Authors
  1. Dr. Qing-Zhong Li
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  2. Dr. Hai-Bei Li
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Corresponding authors

Correspondence to Qing-Zhong Li or Hai-Bei Li .

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Editors and Affiliations

  1. Department of Chemistry & Biochemistry, Utah State University, Logan, Utah, USA

    Steve Scheiner

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Li, QZ., Li, HB. (2015). Hydrogen Bonds Involving Radical Species. In: Scheiner, S. (eds) Noncovalent Forces. Challenges and Advances in Computational Chemistry and Physics, vol 19. Springer, Cham. https://doi.org/10.1007/978-3-319-14163-3_5

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