Structure and vibrations of phenol(H2O)7,8 studied by infrared-ultraviolet and ultraviolet-ultraviolet double-resonance spectroscopy and <i>ab initio</i> theory

Abstract

The vibronic spectra of jet cooled phenol(H2O)7,8 clusters were analyzed with mass selective resonance enhanced two photon ionization (R2PI) and ultraviolet-ultraviolet spectral hole burning (UV-UV SHB). A double resonance technique with an infrared (IR) laser as burn laser (IR-UV SHB) was used to measure the intramolecular OH stretching vibrations of the mass- and isomer-selected clusters. Two isomers of phenol(H2O)7 and three isomers of phenol(H2O)8 could be distinguished via SHB and their IR spectra recorded. The red- or blueshift of the electronic origin relative to the phenol monomer gives valuable hints on the hydrogen bonding between phenol and the water moiety. All IR spectra contain four characteristic groups of OH stretching vibrations which give insight into the structure of the H bonded network. The ab initio calculations show that the minimum energy structures for phenol(H2O)7,8 are very similar to the corresponding water clusters which are based on regular (H2O)8 cubes. Comparison between experiment and calculation for phenol(H2O)8 shows that phenol can attach to and insert itself in the water network.