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 journalArticle

11 Citations (Scopus)

Abstract

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
Volume118
Issue number1
DOIs
Publication statusPublished - Jan 9 2014

Fingerprint

purines
Paraquat
electronic spectra
Charge transfer
charge transfer
Density functional theory
Purine Nucleosides
Purine Nucleotides
Purines
Electrons
Solvation
Nucleotides
density functional theory
Coulomb interactions
solid state
Binding energy
Nuclear magnetic resonance spectroscopy
nucleosides
Absorption spectra
nucleotides

ASJC Scopus subject areas

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

Cite this

Jalilov, A. S., Patwardhan, S., Singh, A., Simeon, T., Sarjeant, A. A., Schatz, G. C., & Lewis, F. D. (2014). Structure and electronic spectra of purine-methyl viologen charge transfer complexes. Journal of Physical Chemistry B, 118(1), 125-133. https://doi.org/10.1021/jp410348b

Structure and electronic spectra of purine-methyl viologen charge transfer complexes. / Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C; Lewis, Frederick D.

In: Journal of Physical Chemistry B, Vol. 118, No. 1, 09.01.2014, p. 125-133.

Research output: Contribution to journalArticle

Jalilov, AS, Patwardhan, S, Singh, A, Simeon, T, Sarjeant, AA, Schatz, GC & Lewis, FD 2014, 'Structure and electronic spectra of purine-methyl viologen charge transfer complexes', Journal of Physical Chemistry B, vol. 118, no. 1, pp. 125-133. https://doi.org/10.1021/jp410348b
Jalilov, Almaz S. ; Patwardhan, Sameer ; Singh, Arunoday ; Simeon, Tomekia ; Sarjeant, Amy A. ; Schatz, George C ; Lewis, Frederick D. / Structure and electronic spectra of purine-methyl viologen charge transfer complexes. In: Journal of Physical Chemistry B. 2014 ; Vol. 118, No. 1. pp. 125-133.
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