Structure and electronic spectra of purine-methyl viologen charge transfer complexes

Almaz S. Jalilov, Sameer Patwardhan, Arunoday Singh, Tomekia Simeon, Amy A. Sarjeant, George C. Schatz, Frederick D. Lewis

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


The structure and properties of the electron donor-acceptor complexes formed between methyl viologen and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well-described by time-dependent DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate (DAD′DAD′ type) and 7-deazaguanosine (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors.

Original languageEnglish
Pages (from-to)125-133
Number of pages9
JournalJournal of Physical Chemistry B
Issue number1
Publication statusPublished - Jan 9 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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