Interactions between simple radicals and water

Rachel Crespo-Otero, Elsa Sánchez-García*, Reynier Suardíaz, Luis A. Montero, Wolfram Sander

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The interactions of the simple radicals CH3, NH2, OH, and F with water have been studied by DFT (UB3LYP/6-311++G(2d,2p)) and ab initio (RHF-UCCSD(T)/6-311++G(2d,2p)) methods. In this order the number of lone pairs (from zero to three), the electronegativity, and the strength of the X-H bonds increase (X = C, N, and O). The various minima of the radical-water complexes were located using the multiple minima hypersurface (MMH) approach which had previously been proven to be useful for closed-shell molecules. The role of the unpaired electron in hydrogen bonding was investigated using the natural bond orbital (NBO) analysis. A considerable contribution of the unpaired electron to the complex stabilization was only found for the methyl radical and the fluorine atom, whereas in the aminyl and the hydroxyl radical the role of the unpaired electron is negligible.

Original languageEnglish
Pages (from-to)193-201
Number of pages9
JournalChemical Physics
Issue number1-3
Publication statusPublished - 3 Nov 2008


  • Hydrogen bonds
  • Natural bond orbital
  • Radicals
  • Water
  • Weak interactions


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