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The interaction of phosphate groups with ions in an aqueous environment has astrong impact on the structure and folding processes of DNA and RNA. Thedynamic variety of ionic arrangements, including both contact pairs and waterseparated ions, and the molecular coupling mechanisms are far from beingunderstood. In a combined experimental and theoretical approach, we address theproperties of contact ion pairs of the prototypical system dimethyl-phosphatewith Na$^+$, Ca$^{2+}$, and Mg$^{2+}$ ions in water. Linear and femtosecondtwo-dimensional infrared (2D-IR) spectroscopy of the asymmetric (PO$_2$)$^-$stretching vibration separates and characterizes the different species viatheir blue-shifted vibrational signatures and 2D-IR lineshapes.Phosphate-magnesium contact pairs stand out as the most compact geometry whilethe contact pairs with Ca$^{2+}$ and Na$^+$ display a wider structuralvariation. Microscopic density functional theory simulations rationalize theobserved frequency shifts and reveal distinct differences between the contactgeometries.

Contact Ion Pairs of Phosphate Groups in Water -- Two-Dimensional Infrared Spectroscopy of Dimethyl-Phosphate and Ab-Initio Simulations