Matrix-isolation study of the phenol–water complex and phenol dimer

The FTIR experiments in argon matrices provide a large number of bands of the phenol–water complex and phenol dimer. The assignment of the bands is done by using calculations at the DFT B3LYP level of theory. For the phenol–water system, three structures are obtained computationally but only the strongest complex is found in the experiments. The spectral effect due to hydrogen bonding is somewhat larger in the phenol–water complex compared to the phenol dimer in both experiment and theory. The formation of the hydrogen bonded phenol dimer and phenol–water complex is very efficient and always should be taken into account in matrix-isolation experiments with phenol.