Microhydrated 3-Methyl-3-oxetanemethanol: Evolution of the Hydrogen-Bonding Network from Chains to Cubes

Broadband rotational spectroscopy is used to investigate the geometries of 3-methyl-3-oxetanemethanol and its complexes with up to six water molecules, which are produced in supersonic jets. The main low-energy isomers of these clusters are unambiguously identified in the spectra with the support of quantum-chemical calculations. The conformation of the 3-methyl-3-oxetanemethanol geometry is found to be influenced by the microsolvation effects. The hydrogen-bond arrangements in the hydrate complexes, which are governed by the water-water and water-solute interactions, exhibit characteristic configurations with increasing number of water molecules and resemble the main isomers of the corresponding pure water clusters. Evolution of the hydrogen-bonding structures from one-dimensional chains to two-dimensional rings and further to multicyclic three-dimensional networks is observed, which provides information about the build-up process.

Automated summary

Broadband rotational spectroscopy was used to investigate the geometries of 3-methyl-3-oxetanemethanol and its complexes with water molecules. The study found that the conformation of 3-methyl-3-oxetanemethanol is influenced by microsolvation effects, and the hydrogen-bond arrangements in the hydrate complexes evolve with increasing water molecules.