IR-UV double resonance spectroscopy of guanine–H2O clusters

Abstract

We present the IR-UV double resonance spectrum of guanine monohydrate in the region 3100 cm⁻¹ to 3800 cm⁻¹ along with the energies and frequencies of these structures calculated at the non-empirical correlated ab initio RI-MP2/cc-pVDZ level. We assign the structures of guanine–water clusters by comparing the experimental spectra with the ab initio calculations and with the IR spectra of the bare guanine monomer. We find two clusters with guanine in the enol-amino tautomeric form and one structure with guanine in the keto-amino form.