Infrared photodissociation of adenine dimer(H2O)n+ (n = 1–4) clusters

• IR predissociation spectra of adenine dimer(H2O)n+ (n = 1–4) clusters were obtained.
• Major and minor hydration sites of adenine dimer were suggested.
• The most stable hydrated structures were obtained via (REMPI)-(IR) and DFT calculations.

To understand the major and minor hydration sites of DNAs and RNAs, it is essential to study the local solvation structures for individual nucleobases and base pairs at the molecular level. With this goal, we have investigated the hydration sites of adenine dimer and their stable hydrated structures by employing resonance enhanced multiphoton ionization (REMPI)-infrared (IR) photodissociation spectroscopy of mass-selected clusters. We obtained IR photodissociation action spectrum of the cluster ions in the spectral region covering NH2, free NH, and OH stretching vibrations and suggested their optimum structures by comparing the experimental results with calculated spectra from DFT calculation.

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