C≡N Vibrational Probes of Interfacial Hydrogen Bond Dynamics

Steven A. Corcelli

Nitrile (C≡N) vibrational frequencies are exquisitely sensitive to their local surroundings. We have developed and accurate and flexible computational framework for connecting nitrile vibrational frequencies to the configuration, and thus the dynamics, of their local solvent environment in water and methanol.

We intend to apply our computational methodology for computing nitrile vibrational spectra to the study of interfacial hydrogen bond dynamics. N-nitrile-deoxyguanosine (CNdG) presents a C≡N group into the minor groove of DNA, which can then be used to monitor hydrogen bond dynamics of water at the DNA interface with ultrafast time resolution.