Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

Olga A. Stasyuk*, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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For many years, non-covalently bonded complexes of nucleobases have attracted considerable interest. However, there is a lack of information about the nature of hydrogen bonding between nucleobases when the bonding is affected by metal coordination to one of the nucleobases, and how the individual hydrogen bonds and aromaticity of nucleobases respond to the presence of the metal cation. Here we report a DFT computational study of nucleobase pairs interacting with alkali metal cations. The metal cations contribute to the stabilization of the base pairs to varying degrees depending on their position. The energy decomposition analysis revealed that the nature of bonding between nucleobases does not change much upon metal coordination. The effect of the cations on individual hydrogen bonds were described by changes in VDD charges on frontier atoms, H-bond length, bond energy from NBO analysis, and the delocalization index from QTAIM calculations. The aromaticity changes were determined by a HOMA index.

Original languageEnglish
Pages (from-to)2112-2126
Number of pages15
Issue number18
Early online date9 Jul 2020
Publication statusPublished - 15 Sept 2020


  • alkali metals
  • aromaticity
  • density functional calculations
  • hydrogen bonds
  • nucleobases


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