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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry